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

• ChemBase编号: 355985
• 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(Cc3c(F)cccc3F)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)Cc1c(F)cccc1F
• InChI: InChI=1S/C23H23F5N2O/c24-19-2-1-3-20(25)18(19)14-29-11-10-21-16(13-29)6-9-22(31)30(21)12-15-4-7-17(8-5-15)23(26,27)28/h1-5,7-8,16,21H,6,9-14H2/t16-,21+/m1/s1
• InChIKey: GMTWKMQUQZZRTR-IERDGZPVSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-6-[(2,6-difluorophenyl)methyl]-1-{[4-(trifluoromethyl)phenyl]methyl}-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aR,8aS)-6-[(2,6-difluorophenyl)methyl]-1-{[4-(trifluoromethyl)phenyl]methyl}-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aR*,8aS*)-6-(2,6-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): 2.4050915
• LogD (pH = 7.4): 4.0120454
• Log P: 4.3276334
• 摩尔折射率: 107.9822 cm^3
• 极化性: 40.07355 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: 4.51
• LOG S: -4.45
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4