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

• ChemBase ID: 725263
• Molecular Formular: C20H26N4O2
• Molecular Mass: 354.44604
• Monoisotopic Mass: 354.20557609
• SMILES: N1([C@@H]2[C@@H]([C@@](CC1)(c1ccccc1)O)CCCC2)C(=O)CCn1cnnc1
• Canonical SMILES: O=C(N1CC[C@@]([C@@H]2[C@@H]1CCCC2)(O)c1ccccc1)CCn1cnnc1
• InChI: InChI=1S/C20H26N4O2/c25-19(10-12-23-14-21-22-15-23)24-13-11-20(26,16-6-2-1-3-7-16)17-8-4-5-9-18(17)24/h1-3,6-7,14-15,17-18,26H,4-5,8-13H2/t17-,18-,20+/m0/s1
• InChIKey: ZCQXAFCZKUAVSG-CMKODMSKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.789228
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8386951
• LogD (pH = 7.4): 0.83896726
• Log P: 0.8389709
• Molar Refractivity: 100.9098 cm^3
• Polarizability: 38.325657 Å^3
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.77
• LOG S: -3.3
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 4