(4aR,8aS)-6-[(2E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-1-{[4-(trifluoromethyl)phenyl]methyl}-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 336819
• 分子式: C27H29F3N2O4
• 平均质量: 502.5253696
• 单一同位素质量: 502.20794208
• SMILES: N1([C@@H]2[C@@H](CN(C(=O)/C=C/c3cc(c(cc3)OC)OC)CC2)CCC1=O)Cc1ccc(C(F)(F)F)cc1
• Canonical SMILES: COc1ccc(cc1OC)/C=C/C(=O)N1CC[C@H]2[C@@H](C1)CCC(=O)N2Cc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C27H29F3N2O4/c1-35-23-10-5-18(15-24(23)36-2)6-11-25(33)31-14-13-22-20(17-31)7-12-26(34)32(22)16-19-3-8-21(9-4-19)27(28,29)30/h3-6,8-11,15,20,22H,7,12-14,16-17H2,1-2H3/b11-6+/t20-,22+/m1/s1
• InChIKey: VDYFYPFENNDWJT-SZPILTCMSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-6-[(2E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-1-{[4-(trifluoromethyl)phenyl]methyl}-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aR,8aS)-6-[(2E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-1-{[4-(trifluoromethyl)phenyl]methyl}-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aR*,8aS*)-6-[(2E)-3-(3,4-dimethoxyphenyl)-2-propenoyl]-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): 3.5887392
• LogD (pH = 7.4): 3.58874
• Log P: 3.58874
• 摩尔折射率: 130.5506 cm^3
• 极化性: 48.88177 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: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.66
• LOG S: -5.35
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 4