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

• ChemBase编号: 479752
• 分子式: C23H23F5N2O
• 平均质量: 438.433536
• 单一同位素质量: 438.17305447
• SMILES: N1([C@@H]2[C@@H](CN(CC2)Cc2cc(c(cc2)F)F)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(c(c1)F)F
• InChI: InChI=1S/C23H23F5N2O/c24-19-7-3-16(11-20(19)25)12-29-10-9-21-17(14-29)4-8-22(31)30(21)13-15-1-5-18(6-2-15)23(26,27)28/h1-3,5-7,11,17,21H,4,8-10,12-14H2/t17-,21+/m1/s1
• InChIKey: QAJNOFXCFWDKRA-UTKZUKDTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.0773628
• LogD (pH = 7.4): 3.8016312
• Log P: 4.3276334
• 摩尔折射率: 107.9822 cm^3
• 极化性: 40.07179 Å^3
• 极化表面积: 23.55 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: 0
• Log P: 4.44
• LOG S: -4.7
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4