(4aR,8aS)-1-(2H-1,3-benzodioxol-5-ylmethyl)-6-[(4-methoxy-3-methylphenyl)methyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 777331
• 分子式: C25H30N2O4
• 平均质量: 422.5167
• 单一同位素质量: 422.22055745
• SMILES: N1([C@@H]2[C@@H](CN(CC2)Cc2cc(c(cc2)OC)C)CCC1=O)Cc1cc2c(OCO2)cc1
• Canonical SMILES: COc1ccc(cc1C)CN1CC[C@H]2[C@@H](C1)CCC(=O)N2Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C25H30N2O4/c1-17-11-18(3-6-22(17)29-2)13-26-10-9-21-20(15-26)5-8-25(28)27(21)14-19-4-7-23-24(12-19)31-16-30-23/h3-4,6-7,11-12,20-21H,5,8-10,13-16H2,1-2H3/t20-,21+/m1/s1
• InChIKey: BSVAAPFUYRNDLN-RTWAWAEBSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-1-(2H-1,3-benzodioxol-5-ylmethyl)-6-[(4-methoxy-3-methylphenyl)methyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aR,8aS)-1-(2H-1,3-benzodioxol-5-ylmethyl)-6-[(4-methoxy-3-methylphenyl)methyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aR*,8aS*)-1-(1,3-benzodioxol-5-ylmethyl)-6-(4-methoxy-3-methylbenzyl)octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.031527676
• LogD (pH = 7.4): 1.6925577
• Log P: 3.1433647
• 摩尔折射率: 118.847 cm^3
• 极化性: 46.35512 Å^3
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.32
• LOG S: -2.25
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 4