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

• ChemBase编号: 335917
• 分子式: C25H29F3N2O3
• 平均质量: 462.5045696
• 单一同位素质量: 462.21302746
• SMILES: N1([C@@H]2[C@@H](CN(Cc3c(c(OC)ccc3)OC)CC2)CCC1=O)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: COc1c(cccc1OC)CN1CC[C@H]2[C@@H](C1)CCC(=O)N2Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C25H29F3N2O3/c1-32-22-8-4-6-19(24(22)33-2)16-29-12-11-21-18(15-29)9-10-23(31)30(21)14-17-5-3-7-20(13-17)25(26,27)28/h3-8,13,18,21H,9-12,14-16H2,1-2H3/t18-,21+/m1/s1
• InChIKey: OXGGWOZGLZXVQN-NQIIRXRSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0337683
• LogD (pH = 7.4): 2.8067768
• Log P: 3.726887
• 摩尔折射率: 120.4758 cm^3
• 极化性: 45.646328 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.88
• LOG S: -3.49
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 4