(4S,4aS,8aS)-1-(2,6-difluorobenzoyl)-4-phenyl-decahydroquinolin-4-ol

• ChemBase编号: 650896
• 分子式: C22H23F2NO2
• 平均质量: 371.4203264
• 单一同位素质量: 371.16968542
• SMILES: C(=O)(N1[C@@H]2[C@@H]([C@@](CC1)(c1ccccc1)O)CCCC2)c1c(F)cccc1F
• Canonical SMILES: Fc1cccc(c1C(=O)N1CC[C@@]([C@@H]2[C@@H]1CCCC2)(O)c1ccccc1)F
• InChI: InChI=1S/C22H23F2NO2/c23-17-10-6-11-18(24)20(17)21(26)25-14-13-22(27,15-7-2-1-3-8-15)16-9-4-5-12-19(16)25/h1-3,6-8,10-11,16,19,27H,4-5,9,12-14H2/t16-,19-,22+/m0/s1
• InChIKey: WWIGOASDLGSDAA-XWFZLUIHSA-N

名称和登记号

名称

• IUPAC标准名: (4S,4aS,8aS)-1-(2,6-difluorobenzoyl)-4-phenyl-decahydroquinolin-4-ol
• IUPAC传统名: (4S,4aS,8aS)-1-(2,6-difluorobenzoyl)-4-phenyl-octahydroquinolin-4-ol
• 别名: (4S*,4aS*,8aS*)-1-(2,6-difluorobenzoyl)-4-phenyldecahydro-4-quinolinol

理论计算性质

JChem

• Acid pKa: 13.789195
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.9222074
• LogD (pH = 7.4): 3.922207
• Log P: 3.9222074
• 摩尔折射率: 99.7471 cm^3
• 极化性: 37.83065 Å^3
• 极化表面积: 40.54 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: 1
• Log P: 2.62
• LOG S: -4.14
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 2