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

• ChemBase编号: 847189
• 分子式: C24H25F3N2O3
• 平均质量: 446.4621096
• 单一同位素质量: 446.18172733
• SMILES: N1([C@@H]2[C@@H](CN(Cc3c(C(F)(F)F)cccc3)CC2)CCC1=O)Cc1cc2c(OCO2)cc1
• Canonical SMILES: O=C1CC[C@H]2[C@@H](N1Cc1ccc3c(c1)OCO3)CCN(C2)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C24H25F3N2O3/c25-24(26,27)19-4-2-1-3-17(19)13-28-10-9-20-18(14-28)6-8-23(30)29(20)12-16-5-7-21-22(11-16)32-15-31-21/h1-5,7,11,18,20H,6,8-10,12-15H2/t18-,20+/m1/s1
• InChIKey: UAGHXQFNNQVCHA-QUCCMNQESA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-1-(2H-1,3-benzodioxol-5-ylmethyl)-6-{[2-(trifluoromethyl)phenyl]methyl}-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aR,8aS)-1-(2H-1,3-benzodioxol-5-ylmethyl)-6-{[2-(trifluoromethyl)phenyl]methyl}-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aR*,8aS*)-1-(1,3-benzodioxol-5-ylmethyl)-6-[2-(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): 1.0707116
• LogD (pH = 7.4): 2.8441906
• Log P: 3.665463
• 摩尔折射率: 113.3163 cm^3
• 极化性: 43.1047 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.79
• LOG S: -2.09
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 4