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

• ChemBase编号: 851573
• 分子式: C25H30N2O3
• 平均质量: 406.5173
• 单一同位素质量: 406.22564283
• SMILES: N1([C@@H]2[C@@H](CN(Cc3c(ccc(c3)C)C)CC2)CCC1=O)Cc1cc2c(OCO2)cc1
• Canonical SMILES: Cc1ccc(c(c1)CN1CC[C@H]2[C@@H](C1)CCC(=O)N2Cc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C25H30N2O3/c1-17-3-4-18(2)21(11-17)15-26-10-9-22-20(14-26)6-8-25(28)27(22)13-19-5-7-23-24(12-19)30-16-29-23/h3-5,7,11-12,20,22H,6,8-10,13-16H2,1-2H3/t20-,22+/m1/s1
• InChIKey: QGESLFIUOODENT-IRLDBZIGSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-1-(2H-1,3-benzodioxol-5-ylmethyl)-6-[(2,5-dimethylphenyl)methyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aR,8aS)-1-(2H-1,3-benzodioxol-5-ylmethyl)-6-[(2,5-dimethylphenyl)methyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aR*,8aS*)-1-(1,3-benzodioxol-5-ylmethyl)-6-(2,5-dimethylbenzyl)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): 0.45195696
• LogD (pH = 7.4): 1.7996287
• Log P: 3.8144572
• 摩尔折射率: 117.425 cm^3
• 极化性: 45.602135 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.85
• LOG S: -1.84
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 4