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

• ChemBase编号: 484359
• 分子式: C26H29F3N2O4
• 平均质量: 490.5146696
• 单一同位素质量: 490.20794208
• SMILES: N1([C@@H]2[C@@H](CN(C(=O)Cc3c(ccc(c3)OC)OC)CC2)CCC1=O)Cc1ccc(C(F)(F)F)cc1
• Canonical SMILES: COc1ccc(cc1CC(=O)N1CC[C@H]2[C@@H](C1)CCC(=O)N2Cc1ccc(cc1)C(F)(F)F)OC
• InChI: InChI=1S/C26H29F3N2O4/c1-34-21-8-9-23(35-2)19(13-21)14-25(33)30-12-11-22-18(16-30)5-10-24(32)31(22)15-17-3-6-20(7-4-17)26(27,28)29/h3-4,6-9,13,18,22H,5,10-12,14-16H2,1-2H3/t18-,22+/m1/s1
• InChIKey: GQMVFOVPVZRYEJ-GCJKJVERSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0636477
• LogD (pH = 7.4): 3.063648
• Log P: 3.063648
• 摩尔折射率: 124.8563 cm^3
• 极化性: 47.233707 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.95
• LOG S: -4.35
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 4