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

• ChemBase编号: 564738
• 分子式: C25H25F3N2O4
• 平均质量: 474.4722096
• 单一同位素质量: 474.17664195
• SMILES: N1([C@@H]2[C@@H](CN(C(=O)Cc3cc4c(OCO4)cc3)CC2)CCC1=O)Cc1ccc(C(F)(F)F)cc1
• Canonical SMILES: O=C(N1CC[C@H]2[C@@H](C1)CCC(=O)N2Cc1ccc(cc1)C(F)(F)F)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C25H25F3N2O4/c26-25(27,28)19-5-1-16(2-6-19)13-30-20-9-10-29(14-18(20)4-8-23(30)31)24(32)12-17-3-7-21-22(11-17)34-15-33-21/h1-3,5-7,11,18,20H,4,8-10,12-15H2/t18-,20+/m1/s1
• InChIKey: OLRKLESZDPXGHV-QUCCMNQESA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-6-[2-(2H-1,3-benzodioxol-5-yl)acetyl]-1-{[4-(trifluoromethyl)phenyl]methyl}-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aR,8aS)-6-[2-(2H-1,3-benzodioxol-5-yl)acetyl]-1-{[4-(trifluoromethyl)phenyl]methyl}-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aR*,8aS*)-6-(1,3-benzodioxol-5-ylacetyl)-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): 3.0022237
• LogD (pH = 7.4): 3.002224
• Log P: 3.002224
• 摩尔折射率: 117.6968 cm^3
• 极化性: 44.702007 Å^3
• 极化表面积: 59.08 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: 2.51
• LOG S: -3.89
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 4