(4aR,8aS)-6-[3-(4-fluorophenyl)benzoyl]-1-{[4-(trifluoromethyl)phenyl]methyl}-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 514357
• 分子式: C29H26F4N2O2
• 平均质量: 510.5225528
• 单一同位素质量: 510.19304096
• SMILES: N1([C@@H]2[C@@H](CN(C(=O)c3cc(c4ccc(cc4)F)ccc3)CC2)CCC1=O)Cc1ccc(C(F)(F)F)cc1
• Canonical SMILES: Fc1ccc(cc1)c1cccc(c1)C(=O)N1CC[C@H]2[C@@H](C1)CCC(=O)N2Cc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C29H26F4N2O2/c30-25-11-6-20(7-12-25)21-2-1-3-22(16-21)28(37)34-15-14-26-23(18-34)8-13-27(36)35(26)17-19-4-9-24(10-5-19)29(31,32)33/h1-7,9-12,16,23,26H,8,13-15,17-18H2/t23-,26+/m1/s1
• InChIKey: UMMHCOOZFIQFRG-BVAGGSTKSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-6-[3-(4-fluorophenyl)benzoyl]-1-{[4-(trifluoromethyl)phenyl]methyl}-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aR,8aS)-6-[3-(4-fluorophenyl)benzoyl]-1-{[4-(trifluoromethyl)phenyl]methyl}-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aR*,8aS*)-6-[(4'-fluoro-3-biphenylyl)carbonyl]-1-[4-(trifluoromethyl)benzyl]octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 5.188752
• LogD (pH = 7.4): 5.1887527
• Log P: 5.1887527
• 摩尔折射率: 133.2311 cm^3
• 极化性: 50.637062 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.98
• LOG S: -7.27
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4