(1R,3s,5S)-rel-3-(3-Isopropyl-5-methyl-4H-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octane - CAS 423165-07-5
Catalog: |
BB025103 |
Product Name: |
(1R,3s,5S)-rel-3-(3-Isopropyl-5-methyl-4H-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octane |
CAS: |
423165-07-5 |
Synonyms: |
(1R,5S)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octane; (1R,5S)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octane |
IUPAC Name: | (1S,5R)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octane |
Description: | A metabolite of Maraviroc. |
Molecular Weight: | 234.34 |
Molecular Formula: | C13H22N4 |
Canonical SMILES: | CC1=NN=C(N1C2CC3CCC(C2)N3)C(C)C |
InChI: | InChI=1S/C13H22N4/c1-8(2)13-16-15-9(3)17(13)12-6-10-4-5-11(7-12)14-10/h8,10-12,14H,4-7H2,1-3H3/t10-,11+,12? |
InChI Key: | CEIRCCADSFHOQD-FOSCPWQOSA-N |
Density: | 1.31 g/cm3 |
LogP: | 2.49420 |
Publication Number | Title | Priority Date |
US-10556899-B2 | Method for preparing Maraviroc | 20180209 |
US-2019248782-A1 | Method for preparing maraviroc | 20180209 |
AU-2017333548-B2 | Method for synthesizing novel chiral ligand, metal chelate, a variety of non-natural amino acids, maraviroc and key intermediate thereof | 20160929 |
EP-3521274-A1 | Method for synthesizing novel chiral ligand, metal chelate, a variety of non-natural amino acids, maraviroc and key intermediate thereof | 20160929 |
US-2019233456-A1 | Method for synthesizing novel chiral ligand, metal chelate, a variety of non-natural amino acids, maraviroc and key intermediate thereof | 20160929 |
Complexity: | 269 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 2 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 234.18444672 |
Formal Charge: | 0 |
Heavy Atom Count: | 17 |
Hydrogen Bond Acceptor Count: | 3 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 234.18444672 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 42.7 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.6 |
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Triazole/Tetrazole
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