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

• ChemBase编号: 476958
• 分子式: C21H24F3N3O
• 平均质量: 391.4299696
• 单一同位素质量: 391.18714706
• SMILES: N1([C@@H]2[C@@H](CN(Cc3[nH]ccc3)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)Cc1ccc[nH]1
• InChI: InChI=1S/C21H24F3N3O/c22-21(23,24)17-6-3-15(4-7-17)12-27-19-9-11-26(14-18-2-1-10-25-18)13-16(19)5-8-20(27)28/h1-4,6-7,10,16,19,25H,5,8-9,11-14H2/t16-,19+/m1/s1
• InChIKey: JJJXMQUEEXAACJ-APWZRJJASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.217577
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.13907152
• LogD (pH = 7.4): 1.8841214
• Log P: 3.0421147
• 摩尔折射率: 102.1857 cm^3
• 极化性: 38.31114 Å^3
• 极化表面积: 39.34 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: 2
• 质子供体: 1
• Log P: 2.83
• LOG S: -3.64
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 4