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

• ChemBase编号: 780686
• 分子式: C24H23F3N2O4
• 平均质量: 460.4456296
• 单一同位素质量: 460.16099189
• SMILES: N1([C@@H]2[C@@H](CN(C(=O)c3cc4c(OCO4)cc3)CC2)CCC1=O)Cc1ccc(C(F)(F)F)cc1
• Canonical SMILES: O=C1CC[C@H]2[C@@H](N1Cc1ccc(cc1)C(F)(F)F)CCN(C2)C(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C24H23F3N2O4/c25-24(26,27)18-5-1-15(2-6-18)12-29-19-9-10-28(13-17(19)4-8-22(29)30)23(31)16-3-7-20-21(11-16)33-14-32-20/h1-3,5-7,11,17,19H,4,8-10,12-14H2/t17-,19+/m1/s1
• InChIKey: VOOJKJHTJGVTQG-MJGOQNOKSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-6-(2H-1,3-benzodioxole-5-carbonyl)-1-{[4-(trifluoromethyl)phenyl]methyl}-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aR,8aS)-6-(2H-1,3-benzodioxole-5-carbonyl)-1-{[4-(trifluoromethyl)phenyl]methyl}-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aR*,8aS*)-6-(1,3-benzodioxol-5-ylcarbonyl)-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): 3.0220582
• LogD (pH = 7.4): 3.0220587
• Log P: 3.0220587
• 摩尔折射率: 113.6454 cm^3
• 极化性: 42.6799 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.73
• LOG S: -4.16
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 3