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

• ChemBase编号: 725263
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 1-[(4S,4aS,8aS)-4-hydroxy-4-phenyl-decahydroquinolin-1-yl]-3-(4H-1,2,4-triazol-4-yl)propan-1-one
• IUPAC传统名: 1-[(4S,4aS,8aS)-4-hydroxy-4-phenyl-octahydroquinolin-1-yl]-3-(1,2,4-triazol-4-yl)propan-1-one
• 别名: (4S*,4aS*,8aS*)-4-phenyl-1-[3-(4H-1,2,4-triazol-4-yl)propanoyl]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): 0.8386951
• LogD (pH = 7.4): 0.83896726
• Log P: 0.8389709
• 摩尔折射率: 100.9098 cm^3
• 极化性: 38.325657 Å^3
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.77
• LOG S: -3.3
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 4