(4aR,8aS)-6-(4-methoxybenzoyl)-1-[2-(2-methoxyphenyl)ethyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 356763
• 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(C(=O)c3ccc(cc3)OC)CC2)CCC1=O)CCc1c(OC)cccc1
• Canonical SMILES: COc1ccc(cc1)C(=O)N1CC[C@H]2[C@@H](C1)CCC(=O)N2CCc1ccccc1OC
• InChI: InChI=1S/C25H30N2O4/c1-30-21-10-7-19(8-11-21)25(29)26-15-14-22-20(17-26)9-12-24(28)27(22)16-13-18-5-3-4-6-23(18)31-2/h3-8,10-11,20,22H,9,12-17H2,1-2H3/t20-,22+/m1/s1
• InChIKey: BNLZTVMEGBGWQA-IRLDBZIGSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-6-(4-methoxybenzoyl)-1-[2-(2-methoxyphenyl)ethyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aR,8aS)-6-(4-methoxybenzoyl)-1-[2-(2-methoxyphenyl)ethyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aR*,8aS*)-6-(4-methoxybenzoyl)-1-[2-(2-methoxyphenyl)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): 2.494295
• LogD (pH = 7.4): 2.4942954
• Log P: 2.4942954
• 摩尔折射率: 119.5862 cm^3
• 极化性: 45.956444 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.55
• LOG S: -3.59
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 4