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

• ChemBase编号: 495857
• 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(C(=O)c3ccc(cc3)C)CC2)CCC1=O)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1C(=O)CC[C@H]2[C@@H]1CCN(C2)C(=O)c1ccc(cc1)C
• InChI: InChI=1S/C25H30N2O3/c1-18-3-7-20(8-4-18)25(29)26-15-14-23-21(17-26)9-12-24(28)27(23)16-13-19-5-10-22(30-2)11-6-19/h3-8,10-11,21,23H,9,12-17H2,1-2H3/t21-,23+/m1/s1
• InChIKey: VWBCBMPUSXWKBP-GGAORHGYSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-1-[2-(4-methoxyphenyl)ethyl]-6-(4-methylbenzoyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aR,8aS)-1-[2-(4-methoxyphenyl)ethyl]-6-(4-methylbenzoyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aR*,8aS*)-1-[2-(4-methoxyphenyl)ethyl]-6-(4-methylbenzoyl)octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1653876
• LogD (pH = 7.4): 3.1653879
• Log P: 3.165388
• 摩尔折射率: 118.1642 cm^3
• 极化性: 45.200787 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 3.12
• LOG S: -4.16
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4