(4S,4aS,8aS)-4-phenyl-1-(1H-pyrrole-3-carbonyl)-decahydroquinolin-4-ol

• ChemBase编号: 735519
• 分子式: C20H24N2O2
• 平均质量: 324.41676
• 单一同位素质量: 324.18377802
• SMILES: N1(C(=O)c2c[nH]cc2)[C@@H]2[C@@H]([C@@](CC1)(c1ccccc1)O)CCCC2
• Canonical SMILES: O=C(N1CC[C@@]([C@@H]2[C@@H]1CCCC2)(O)c1ccccc1)c1c[nH]cc1
• InChI: InChI=1S/C20H24N2O2/c23-19(15-10-12-21-14-15)22-13-11-20(24,16-6-2-1-3-7-16)17-8-4-5-9-18(17)22/h1-3,6-7,10,12,14,17-18,21,24H,4-5,8-9,11,13H2/t17-,18-,20+/m0/s1
• InChIKey: IUOULVNHIQGIOJ-CMKODMSKSA-N

名称和登记号

名称

• IUPAC标准名: (4S,4aS,8aS)-4-phenyl-1-(1H-pyrrole-3-carbonyl)-decahydroquinolin-4-ol
• IUPAC传统名: (4S,4aS,8aS)-4-phenyl-1-(1H-pyrrole-3-carbonyl)-octahydroquinolin-4-ol
• 别名: (4S*,4aS*,8aS*)-4-phenyl-1-(1H-pyrrol-3-ylcarbonyl)decahydro-4-quinolinol

理论计算性质

JChem

• Acid pKa: 13.738888
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.7166874
• LogD (pH = 7.4): 2.7166872
• Log P: 2.7166874
• 摩尔折射率: 94.0731 cm^3
• 极化性: 36.196587 Å^3
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 1.85
• LOG S: -3.15
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 2