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

• ChemBase编号: 640096
• 分子式: C14H19N5O2S
• 平均质量: 321.39796
• 单一同位素质量: 321.12594587
• SMILES: n1c(noc1CNC(=O)[C@H]1N(C[C@H](C1)N)C)Cc1sccc1
• Canonical SMILES: N[C@@H]1CN([C@@H](C1)C(=O)NCc1onc(n1)Cc1cccs1)C
• InChI: InChI=1S/C14H19N5O2S/c1-19-8-9(15)5-11(19)14(20)16-7-13-17-12(18-21-13)6-10-3-2-4-22-10/h2-4,9,11H,5-8,15H2,1H3,(H,16,20)/t9-,11-/m0/s1
• InChIKey: PIWGLAOPKGEDSK-ONGXEEELSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.229709
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.7691631
• LogD (pH = 7.4): -1.5263187
• Log P: 0.42503425
• 摩尔折射率: 83.8452 cm^3
• 极化性: 31.937834 Å^3
• 极化表面积: 97.28 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.54
• LOG S: -2.39
• 极化表面积: 97.28 Å^2
• 可自由旋转的化学键: 5