(4aR,8aS)-1-{[4-(trifluoromethyl)phenyl]methyl}-6-[2-(3,4,5-trimethoxyphenyl)acetyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 775036
• 分子式: C27H31F3N2O5
• 平均质量: 520.5406496
• 单一同位素质量: 520.21850676
• SMILES: N1([C@@H]2[C@@H](CN(C(=O)Cc3cc(c(c(c3)OC)OC)OC)CC2)CCC1=O)Cc1ccc(C(F)(F)F)cc1
• Canonical SMILES: COc1c(OC)cc(cc1OC)CC(=O)N1CC[C@H]2[C@@H](C1)CCC(=O)N2Cc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C27H31F3N2O5/c1-35-22-12-18(13-23(36-2)26(22)37-3)14-25(34)31-11-10-21-19(16-31)6-9-24(33)32(21)15-17-4-7-20(8-5-17)27(28,29)30/h4-5,7-8,12-13,19,21H,6,9-11,14-16H2,1-3H3/t19-,21+/m1/s1
• InChIKey: OJBBOQIXFAPJOT-CTNGQTDRSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-1-{[4-(trifluoromethyl)phenyl]methyl}-6-[2-(3,4,5-trimethoxyphenyl)acetyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aR,8aS)-1-{[4-(trifluoromethyl)phenyl]methyl}-6-[2-(3,4,5-trimethoxyphenyl)acetyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aR*,8aS*)-1-[4-(trifluoromethyl)benzyl]-6-[(3,4,5-trimethoxyphenyl)acetyl]octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9059765
• LogD (pH = 7.4): 2.9059768
• Log P: 2.9059768
• 摩尔折射率: 131.3195 cm^3
• 极化性: 49.79083 Å^3
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.24
• LOG S: -4.54
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 4