1-[(4S,4aS,8aS)-4-hydroxy-4-phenyl-decahydroquinolin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one

• ChemBase ID: 719524
• Molecular Formular: C21H28N4O2
• Molecular Mass: 368.47262
• Monoisotopic Mass: 368.22122616
• SMILES: N1([C@@H]2[C@@H]([C@@](CC1)(c1ccccc1)O)CCCC2)C(=O)CCc1nc([nH]n1)C
• Canonical SMILES: O=C(N1CC[C@@]([C@@H]2[C@@H]1CCCC2)(O)c1ccccc1)CCc1n[nH]c(n1)C
• InChI: InChI=1S/C21H28N4O2/c1-15-22-19(24-23-15)11-12-20(26)25-14-13-21(27,16-7-3-2-4-8-16)17-9-5-6-10-18(17)25/h2-4,7-8,17-18,27H,5-6,9-14H2,1H3,(H,22,23,24)/t17-,18-,21+/m0/s1
• InChIKey: VVEAXHVBOYBJJU-BBTUJRGHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4S,4aS,8aS)-4-hydroxy-4-phenyl-decahydroquinolin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one
• IUPAC Traditional name: 1-[(4S,4aS,8aS)-4-hydroxy-4-phenyl-octahydroquinolin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one
• Synonyms: (4S*,4aS*,8aS*)-1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-4-phenyldecahydro-4-quinolinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.131246
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.038655
• LogD (pH = 7.4): 2.031677
• Log P: 2.039449
• Molar Refractivity: 104.878 cm^3
• Polarizability: 40.077404 Å^3
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.16
• LOG S: -3.73
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 4