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

• ChemBase编号: 857963
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: N1([C@@H]2[C@@H]([C@@](CC1)(c1ccccc1)O)CCCC2)C(=O)CCCn1ncnc1
• Canonical SMILES: O=C(N1CC[C@@]([C@@H]2[C@@H]1CCCC2)(O)c1ccccc1)CCCn1cncn1
• InChI: InChI=1S/C21H28N4O2/c26-20(11-6-13-24-16-22-15-23-24)25-14-12-21(27,17-7-2-1-3-8-17)18-9-4-5-10-19(18)25/h1-3,7-8,15-16,18-19,27H,4-6,9-14H2/t18-,19-,21+/m0/s1
• InChIKey: QUEMUHSUKOGZDX-IRFCIJBXSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4S,4aS,8aS)-4-hydroxy-4-phenyl-decahydroquinolin-1-yl]-4-(1H-1,2,4-triazol-1-yl)butan-1-one
• IUPAC传统名: 1-[(4S,4aS,8aS)-4-hydroxy-4-phenyl-octahydroquinolin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
• 别名: (4S*,4aS*,8aS*)-4-phenyl-1-[4-(1H-1,2,4-triazol-1-yl)butanoyl]decahydro-4-quinolinol

理论计算性质

JChem

• Acid pKa: 13.789228
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7239723
• LogD (pH = 7.4): 1.7242149
• Log P: 1.7242181
• 摩尔折射率: 115.6746 cm^3
• 极化性: 40.1564 Å^3
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.99
• LOG S: -3.59
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 5