(2S,4R)-4-hydroxy-N-(isoquinolin-5-ylmethyl)-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 531095
• 分子式: C16H19N3O2
• 平均质量: 285.34096
• 单一同位素质量: 285.14772686
• SMILES: C(=O)([C@H]1NC[C@@H](C1)O)N(Cc1c2c(cncc2)ccc1)C
• Canonical SMILES: O[C@H]1CN[C@@H](C1)C(=O)N(Cc1cccc2c1ccnc2)C
• InChI: InChI=1S/C16H19N3O2/c1-19(16(21)15-7-13(20)9-18-15)10-12-4-2-3-11-8-17-6-5-14(11)12/h2-6,8,13,15,18,20H,7,9-10H2,1H3/t13-,15+/m1/s1
• InChIKey: JLQKMZHJXQQQSE-HIFRSBDPSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-hydroxy-N-(isoquinolin-5-ylmethyl)-N-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-hydroxy-N-(isoquinolin-5-ylmethyl)-N-methylpyrrolidine-2-carboxamide
• 别名: (4R)-4-hydroxy-N-(5-isoquinolinylmethyl)-N-methyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.826189
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.3137858
• LogD (pH = 7.4): -1.8443072
• Log P: -0.108152054
• 摩尔折射率: 79.9037 cm^3
• 极化性: 32.45493 Å^3
• 极化表面积: 65.46 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: 4
• 质子供体: 2
• Log P: -0.73
• LOG S: -1.97
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 3