(2S,4R)-4-amino-N-methyl-N-{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}pyrrolidine-2-carboxamide

• ChemBase编号: 794459
• 分子式: C14H18N6O2
• 平均质量: 302.33172
• 单一同位素质量: 302.14912385
• SMILES: n1c(noc1CN(C(=O)[C@H]1NC[C@@H](C1)N)C)c1cnccc1
• Canonical SMILES: N[C@H]1CN[C@@H](C1)C(=O)N(Cc1onc(n1)c1cccnc1)C
• InChI: InChI=1S/C14H18N6O2/c1-20(14(21)11-5-10(15)7-17-11)8-12-18-13(19-22-12)9-3-2-4-16-6-9/h2-4,6,10-11,17H,5,7-8,15H2,1H3/t10-,11+/m1/s1
• InChIKey: YGBIWLVDVKQGBT-MNOVXSKESA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -5.4407954
• LogD (pH = 7.4): -3.1726258
• Log P: -0.85497695
• 摩尔折射率: 90.4652 cm^3
• 极化性: 31.268423 Å^3
• 极化表面积: 110.17 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: 7
• 质子供体: 2
• Log P: -0.65
• LOG S: -2.16
• 极化表面积: 110.17 Å^2
• 可自由旋转的化学键: 4