(2S,4R)-4-(3-cyanobenzamido)-N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 567150
• 分子式: C20H23N5O3
• 平均质量: 381.42832
• 单一同位素质量: 381.18008962
• SMILES: C(=O)([C@H]1NC[C@H](NC(=O)c2cc(C#N)ccc2)C1)N(Cc1onc(c1)CC)C
• Canonical SMILES: CCc1noc(c1)CN(C(=O)[C@H]1NC[C@@H](C1)NC(=O)c1cccc(c1)C#N)C
• InChI: InChI=1S/C20H23N5O3/c1-3-15-8-17(28-24-15)12-25(2)20(27)18-9-16(11-22-18)23-19(26)14-6-4-5-13(7-14)10-21/h4-8,16,18,22H,3,9,11-12H2,1-2H3,(H,23,26)/t16-,18+/m1/s1
• InChIKey: GLYFVIGOMFYXIS-AEFFLSMTSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-(3-cyanobenzamido)-N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-N-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-(3-cyanobenzamido)-N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-N-methylpyrrolidine-2-carboxamide
• 别名: (2S,4R)-4-[(3-cyanobenzoyl)amino]-N-[(3-ethylisoxazol-5-yl)methyl]-N-methylpyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.527916
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.380065
• LogD (pH = 7.4): -0.90970814
• Log P: 0.6587316
• 摩尔折射率: 103.6417 cm^3
• 极化性: 39.105938 Å^3
• 极化表面积: 111.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.58
• LOG S: -2.74
• 极化表面积: 111.26 Å^2
• 可自由旋转的化学键: 6