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

• ChemBase编号: 407174
• 分子式: C24H34N2O3
• 平均质量: 398.53836
• 单一同位素质量: 398.25694296
• SMILES: N1([C@@H]2[C@@H](CN(C(=O)C3CCCCC3)CC2)CCC1=O)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1C(=O)CC[C@H]2[C@@H]1CCN(C2)C(=O)C1CCCCC1
• InChI: InChI=1S/C24H34N2O3/c1-29-21-10-7-18(8-11-21)13-16-26-22-14-15-25(17-20(22)9-12-23(26)27)24(28)19-5-3-2-4-6-19/h7-8,10-11,19-20,22H,2-6,9,12-17H2,1H3/t20-,22+/m1/s1
• InChIKey: BXKPAGJNEMGCIT-IRLDBZIGSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-6-cyclohexanecarbonyl-1-[2-(4-methoxyphenyl)ethyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aR,8aS)-6-cyclohexanecarbonyl-1-[2-(4-methoxyphenyl)ethyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aR*,8aS*)-6-(cyclohexylcarbonyl)-1-[2-(4-methoxyphenyl)ethyl]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): 2.9112918
• LogD (pH = 7.4): 2.9112945
• Log P: 2.9112945
• 摩尔折射率: 113.6547 cm^3
• 极化性: 44.381367 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: 2.91
• LOG S: -3.17
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4