3-[(4aS,8aS)-decahydroisoquinolin-2-yl]-N-(2-methylphenyl)-3-oxopropanamide

• ChemBase编号: 847806
• 分子式: C19H26N2O2
• 平均质量: 314.42194
• 单一同位素质量: 314.19942808
• SMILES: N1(C(=O)CC(=O)Nc2c(C)cccc2)C[C@@H]2[C@H](CC1)CCCC2
• Canonical SMILES: O=C(Nc1ccccc1C)CC(=O)N1CC[C@H]2[C@@H](C1)CCCC2
• InChI: InChI=1S/C19H26N2O2/c1-14-6-2-5-9-17(14)20-18(22)12-19(23)21-11-10-15-7-3-4-8-16(15)13-21/h2,5-6,9,15-16H,3-4,7-8,10-13H2,1H3,(H,20,22)/t15-,16+/m0/s1
• InChIKey: IBSOKZLSRQDOSY-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4aS,8aS)-decahydroisoquinolin-2-yl]-N-(2-methylphenyl)-3-oxopropanamide
• IUPAC传统名: 3-[(4aS,8aS)-octahydro-1H-isoquinolin-2-yl]-N-(2-methylphenyl)-3-oxopropanamide
• 别名: N-(2-methylphenyl)-3-[(4aS*,8aS*)-octahydroisoquinolin-2(1H)-yl]-3-oxopropanamide

理论计算性质

JChem

• Acid pKa: 13.139284
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.184785
• LogD (pH = 7.4): 3.1847842
• Log P: 3.1847851
• 摩尔折射率: 92.4839 cm^3
• 极化性: 35.13825 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.83
• LOG S: -3.91
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 3