(4aR,8aS)-6-[(3,5-dimethoxyphenyl)methyl]-1-[2-(3-fluorophenyl)ethyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 403466
• 分子式: C25H31FN2O3
• 平均质量: 426.5236432
• 单一同位素质量: 426.23187108
• SMILES: N1([C@@H]2[C@@H](CN(Cc3cc(cc(c3)OC)OC)CC2)CCC1=O)CCc1cc(F)ccc1
• Canonical SMILES: COc1cc(CN2CC[C@H]3[C@@H](C2)CCC(=O)N3CCc2cccc(c2)F)cc(c1)OC
• InChI: InChI=1S/C25H31FN2O3/c1-30-22-13-19(14-23(15-22)31-2)16-27-10-9-24-20(17-27)6-7-25(29)28(24)11-8-18-4-3-5-21(26)12-18/h3-5,12-15,20,24H,6-11,16-17H2,1-2H3/t20-,24+/m1/s1
• InChIKey: VXILMPGNRWSGBK-YKSBVNFPSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-6-[(3,5-dimethoxyphenyl)methyl]-1-[2-(3-fluorophenyl)ethyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aR,8aS)-6-[(3,5-dimethoxyphenyl)methyl]-1-[2-(3-fluorophenyl)ethyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aR*,8aS*)-6-(3,5-dimethoxybenzyl)-1-[2-(3-fluorophenyl)ethyl]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): 0.49766782
• LogD (pH = 7.4): 2.2637405
• Log P: 3.2804017
• 摩尔折射率: 119.4735 cm^3
• 极化性: 46.1419 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: 3.84
• LOG S: -2.57
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5