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

• ChemBase编号: 670414
• 分子式: C19H22N6O3
• 平均质量: 382.41638
• 单一同位素质量: 382.17533859
• SMILES: n1c(noc1C)CN(C(=O)[C@H]1NC[C@H](NC(=O)c2cc(C#N)ccc2)C1)CC
• Canonical SMILES: CCN(C(=O)[C@H]1NC[C@@H](C1)NC(=O)c1cccc(c1)C#N)Cc1noc(n1)C
• InChI: InChI=1S/C19H22N6O3/c1-3-25(11-17-22-12(2)28-24-17)19(27)16-8-15(10-21-16)23-18(26)14-6-4-5-13(7-14)9-20/h4-7,15-16,21H,3,8,10-11H2,1-2H3,(H,23,26)/t15-,16+/m1/s1
• InChIKey: USKSKHLVDREBBK-CVEARBPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.527916
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.7678776
• LogD (pH = 7.4): -1.2244537
• Log P: 0.34582406
• 摩尔折射率: 102.4199 cm^3
• 极化性: 38.26696 Å^3
• 极化表面积: 124.15 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: 7
• 质子供体: 2
• Log P: -0.04
• LOG S: -3.52
• 极化表面积: 124.15 Å^2
• 可自由旋转的化学键: 6