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

• ChemBase编号: 592184
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: N1(C(=O)CC(=O)Nc2ccc(cc2)C)C[C@H]2[C@](CC1)(O)CCCC2
• Canonical SMILES: O=C(CC(=O)N1CC[C@@]2([C@H](C1)CCCC2)O)Nc1ccc(cc1)C
• InChI: InChI=1S/C19H26N2O3/c1-14-5-7-16(8-6-14)20-17(22)12-18(23)21-11-10-19(24)9-3-2-4-15(19)13-21/h5-8,15,24H,2-4,9-13H2,1H3,(H,20,22)/t15-,19-/m0/s1
• InChIKey: RGXWIKWCYGHZNC-KXBFYZLASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.144303
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8383405
• LogD (pH = 7.4): 1.8383397
• Log P: 1.8383405
• 摩尔折射率: 94.0236 cm^3
• 极化性: 35.764194 Å^3
• 极化表面积: 69.64 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: 3
• 质子供体: 2
• Log P: 2.18
• LOG S: -3.48
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 3