(4aR,8aS)-6-[(4-ethoxyphenyl)methyl]-1-[(3,4,5-trimethoxyphenyl)methyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 405244
• 分子式: C27H36N2O5
• 平均质量: 468.58514
• 单一同位素质量: 468.26242226
• SMILES: N1([C@@H]2[C@@H](CN(CC2)Cc2ccc(cc2)OCC)CCC1=O)Cc1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: CCOc1ccc(cc1)CN1CC[C@H]2[C@@H](C1)CCC(=O)N2Cc1cc(OC)c(c(c1)OC)OC
• InChI: InChI=1S/C27H36N2O5/c1-5-34-22-9-6-19(7-10-22)16-28-13-12-23-21(18-28)8-11-26(30)29(23)17-20-14-24(31-2)27(33-4)25(15-20)32-3/h6-7,9-10,14-15,21,23H,5,8,11-13,16-18H2,1-4H3/t21-,23+/m1/s1
• InChIKey: MFEBQNBLFCEBMY-GGAORHGYSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-6-[(4-ethoxyphenyl)methyl]-1-[(3,4,5-trimethoxyphenyl)methyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aR,8aS)-6-[(4-ethoxyphenyl)methyl]-1-[(3,4,5-trimethoxyphenyl)methyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aR*,8aS*)-6-(4-ethoxybenzyl)-1-(3,4,5-trimethoxybenzyl)octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.14877063
• LogD (pH = 7.4): 1.5505204
• Log P: 2.890504
• 摩尔折射率: 132.1771 cm^3
• 极化性: 51.525055 Å^3
• 极化表面积: 60.47 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.08
• LOG S: -3.32
• 极化表面积: 60.47 Å^2
• 可自由旋转的化学键: 4