(2S,4S)-4-acetamido-N-ethyl-1-{[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl}pyrrolidine-2-carboxamide

• ChemBase编号: 761318
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: n1c(noc1c1ccc(cc1)C)CN1[C@H](C(=O)NCC)C[C@@H](C1)NC(=O)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1noc(n1)c1ccc(cc1)C)NC(=O)C
• InChI: InChI=1S/C19H25N5O3/c1-4-20-18(26)16-9-15(21-13(3)25)10-24(16)11-17-22-19(27-23-17)14-7-5-12(2)6-8-14/h5-8,15-16H,4,9-11H2,1-3H3,(H,20,26)(H,21,25)/t15-,16-/m0/s1
• InChIKey: QBOBTEUTCYPUCE-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-acetamido-N-ethyl-1-{[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-acetamido-N-ethyl-1-{[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl}pyrrolidine-2-carboxamide
• 别名: (4S)-4-(acetylamino)-N-ethyl-1-{[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.835471
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2069421
• LogD (pH = 7.4): 1.2771244
• Log P: 1.2780968
• 摩尔折射率: 112.1279 cm^3
• 极化性: 39.1272 Å^3
• 极化表面积: 100.36 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: 1.1
• LOG S: -2.85
• 极化表面积: 100.36 Å^2
• 可自由旋转的化学键: 6