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

• ChemBase编号: 535410
• 分子式: C24H27F3N2O
• 平均质量: 416.4791896
• 单一同位素质量: 416.20754815
• SMILES: N1([C@@H]2[C@@H](CN(CC2)Cc2cc(ccc2)C)CCC1=O)Cc1ccc(C(F)(F)F)cc1
• Canonical SMILES: Cc1cccc(c1)CN1CC[C@H]2[C@@H](C1)CCC(=O)N2Cc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C24H27F3N2O/c1-17-3-2-4-19(13-17)14-28-12-11-22-20(16-28)7-10-23(30)29(22)15-18-5-8-21(9-6-18)24(25,26)27/h2-6,8-9,13,20,22H,7,10-12,14-16H2,1H3/t20-,22+/m1/s1
• InChIKey: ZGXUZZKZDCEZCU-IRLDBZIGSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-6-[(3-methylphenyl)methyl]-1-{[4-(trifluoromethyl)phenyl]methyl}-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aR,8aS)-6-[(3-methylphenyl)methyl]-1-{[4-(trifluoromethyl)phenyl]methyl}-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aR*,8aS*)-6-(3-methylbenzyl)-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): 1.272315
• LogD (pH = 7.4): 2.7701128
• Log P: 4.5556507
• 摩尔折射率: 112.5906 cm^3
• 极化性: 42.31196 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: 4.72
• LOG S: -5.08
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4