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

• ChemBase编号: 767689
• 分子式: C24H26F4N2O2
• 平均质量: 450.4690528
• 单一同位素质量: 450.19304096
• SMILES: N1([C@@H]2[C@@H](CN(Cc3c(cc(cc3)OC)F)CC2)CCC1=O)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: COc1ccc(c(c1)F)CN1CC[C@H]2[C@@H](C1)CCC(=O)N2Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C24H26F4N2O2/c1-32-20-7-5-17(21(25)12-20)14-29-10-9-22-18(15-29)6-8-23(31)30(22)13-16-3-2-4-19(11-16)24(26,27)28/h2-5,7,11-12,18,22H,6,8-10,13-15H2,1H3/t18-,22+/m1/s1
• InChIKey: OQYBVCKTOFTJOK-GCJKJVERSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6610557
• LogD (pH = 7.4): 3.4103565
• Log P: 4.0272603
• 摩尔折射率: 114.229 cm^3
• 极化性: 42.848804 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 4.42
• LOG S: -3.37
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4