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

• ChemBase编号: 353709
• 分子式: C23H24ClF3N2O
• 平均质量: 436.8976696
• 单一同位素质量: 436.15292574
• SMILES: N1([C@@H]2[C@@H](CN(CC2)Cc2cc(Cl)ccc2)CCC1=O)Cc1ccc(C(F)(F)F)cc1
• Canonical SMILES: Clc1cccc(c1)CN1CC[C@H]2[C@@H](C1)CCC(=O)N2Cc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C23H24ClF3N2O/c24-20-3-1-2-17(12-20)13-28-11-10-21-18(15-28)6-9-22(30)29(21)14-16-4-7-19(8-5-16)23(25,26)27/h1-5,7-8,12,18,21H,6,9-11,13-15H2/t18-,21+/m1/s1
• InChIKey: KDGXQRSCUAUXED-NQIIRXRSSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-6-[(3-chlorophenyl)methyl]-1-{[4-(trifluoromethyl)phenyl]methyl}-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aR,8aS)-6-[(3-chlorophenyl)methyl]-1-{[4-(trifluoromethyl)phenyl]methyl}-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aR*,8aS*)-6-(3-chlorobenzyl)-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): 1.9737098
• LogD (pH = 7.4): 3.7474034
• Log P: 4.646274
• 摩尔折射率: 112.3542 cm^3
• 极化性: 42.47266 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: 4.94
• LOG S: -4.75
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4