(2S,4R)-4-amino-1-(2-ethoxypyridine-3-carbonyl)-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 501022
• 分子式: C14H20N4O3
• 平均质量: 292.3336
• 单一同位素质量: 292.15354052
• SMILES: N1(C(=O)c2c(nccc2)OCC)[C@H](C(=O)NC)C[C@H](C1)N
• Canonical SMILES: CCOc1ncccc1C(=O)N1C[C@@H](C[C@H]1C(=O)NC)N
• InChI: InChI=1S/C14H20N4O3/c1-3-21-13-10(5-4-6-17-13)14(20)18-8-9(15)7-11(18)12(19)16-2/h4-6,9,11H,3,7-8,15H2,1-2H3,(H,16,19)/t9-,11+/m1/s1
• InChIKey: FVPXYPQVQNSTSJ-KOLCDFICSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-1-(2-ethoxypyridine-3-carbonyl)-N-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-1-(2-ethoxypyridine-3-carbonyl)-N-methylpyrrolidine-2-carboxamide
• 别名: (2S,4R)-4-amino-1-[(2-ethoxypyridin-3-yl)carbonyl]-N-methylpyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.9886675
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.8346481
• LogD (pH = 7.4): -2.632527
• Log P: -0.89494884
• 摩尔折射率: 77.3634 cm^3
• 极化性: 29.733463 Å^3
• 极化表面积: 97.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.42
• LOG S: -1.43
• 极化表面积: 97.55 Å^2
• 可自由旋转的化学键: 4