(4aR,8aS)-6-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]-1-{[3-(trifluoromethyl)phenyl]methyl}-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 691982
• 分子式: C25H26ClF3N2O
• 平均质量: 462.9349496
• 单一同位素质量: 462.1685758
• SMILES: N1([C@@H]2[C@@H](CN(C/C(=C/c3ccccc3)/Cl)CC2)CCC1=O)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: Cl/C(=C\c1ccccc1)/CN1CC[C@H]2[C@@H](C1)CCC(=O)N2Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C25H26ClF3N2O/c26-22(14-18-5-2-1-3-6-18)17-30-12-11-23-20(16-30)9-10-24(32)31(23)15-19-7-4-8-21(13-19)25(27,28)29/h1-8,13-14,20,23H,9-12,15-17H2/b22-14-/t20-,23+/m1/s1
• InChIKey: IKMKYPDJOHHQOM-VWMCOUNYSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-6-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]-1-{[3-(trifluoromethyl)phenyl]methyl}-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aR,8aS)-6-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]-1-{[3-(trifluoromethyl)phenyl]methyl}-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aR*,8aS*)-6-[(2Z)-2-chloro-3-phenyl-2-propen-1-yl]-1-[3-(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): 2.9308836
• LogD (pH = 7.4): 4.5538797
• Log P: 4.8889084
• 摩尔折射率: 122.5842 cm^3
• 极化性: 45.92139 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: 5.23
• LOG S: -5.43
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5