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

• ChemBase编号: 500104
• 分子式: C24H27F3N2OS
• 平均质量: 448.5441896
• 单一同位素质量: 448.17961915
• SMILES: N1([C@@H]2[C@@H](CN(CC2)Cc2ccc(SC)cc2)CCC1=O)Cc1ccc(C(F)(F)F)cc1
• Canonical SMILES: CSc1ccc(cc1)CN1CC[C@H]2[C@@H](C1)CCC(=O)N2Cc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C24H27F3N2OS/c1-31-21-9-4-17(5-10-21)14-28-13-12-22-19(16-28)6-11-23(30)29(22)15-18-2-7-20(8-3-18)24(25,26)27/h2-5,7-10,19,22H,6,11-16H2,1H3/t19-,22+/m1/s1
• InChIKey: MVQGDRAPHATWSW-KNQAVFIVSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-6-{[4-(methylsulfanyl)phenyl]methyl}-1-{[4-(trifluoromethyl)phenyl]methyl}-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aR,8aS)-6-{[4-(methylsulfanyl)phenyl]methyl}-1-{[4-(trifluoromethyl)phenyl]methyl}-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aR*,8aS*)-6-[4-(methylthio)benzyl]-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): 1.7416683
• LogD (pH = 7.4): 3.4801283
• Log P: 4.6704464
• 摩尔折射率: 120.3083 cm^3
• 极化性: 45.433556 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.78
• LOG S: -4.76
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4