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

• ChemBase编号: 405841
• 分子式: C25H29F3N2O
• 平均质量: 430.5057696
• 单一同位素质量: 430.22319822
• SMILES: N1([C@@H]2[C@@H](CN(Cc3c(cc(cc3)C)C)CC2)CCC1=O)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: Cc1ccc(c(c1)C)CN1CC[C@H]2[C@@H](C1)CCC(=O)N2Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C25H29F3N2O/c1-17-6-7-20(18(2)12-17)15-29-11-10-23-21(16-29)8-9-24(31)30(23)14-19-4-3-5-22(13-19)25(26,27)28/h3-7,12-13,21,23H,8-11,14-16H2,1-2H3/t21-,23+/m1/s1
• InChIKey: HEOUCKQBOQHUMP-GGAORHGYSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-6-[(2,4-dimethylphenyl)methyl]-1-{[3-(trifluoromethyl)phenyl]methyl}-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aR,8aS)-6-[(2,4-dimethylphenyl)methyl]-1-{[3-(trifluoromethyl)phenyl]methyl}-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aR*,8aS*)-6-(2,4-dimethylbenzyl)-1-[3-(trifluoromethyl)benzyl]octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

Provided by Chembridge

• LOG S: -4.26
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 2
• 质子供体: 0
• Log P: 5.17

JChem

• 摩尔折射率: 117.6318 cm^3
• 极化性: 44.070717 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: false
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.7387644
• LogD (pH = 7.4): 3.1576116
• Log P: 5.0690722