(2S,4S)-N-ethyl-1-(1,3-thiazol-2-ylmethyl)-4-(thiophene-3-amido)pyrrolidine-2-carboxamide

• ChemBase编号: 650238
• 分子式: C16H20N4O2S2
• 平均质量: 364.4856
• 单一同位素质量: 364.1027679
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2cscc2)C1)Cc1nccs1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1nccs1)NC(=O)c1ccsc1
• InChI: InChI=1S/C16H20N4O2S2/c1-2-17-16(22)13-7-12(19-15(21)11-3-5-23-10-11)8-20(13)9-14-18-4-6-24-14/h3-6,10,12-13H,2,7-9H2,1H3,(H,17,22)(H,19,21)/t12-,13-/m0/s1
• InChIKey: KPDHRUFUCQCVNL-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N-ethyl-1-(1,3-thiazol-2-ylmethyl)-4-(thiophene-3-amido)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-ethyl-1-(1,3-thiazol-2-ylmethyl)-4-(thiophene-3-amido)pyrrolidine-2-carboxamide
• 别名: (4S)-N-ethyl-1-(1,3-thiazol-2-ylmethyl)-4-[(3-thienylcarbonyl)amino]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.515609
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5872805
• LogD (pH = 7.4): 0.71290225
• Log P: 0.7147639
• 摩尔折射率: 94.17 cm^3
• 极化性: 36.01614 Å^3
• 极化表面积: 74.33 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: 4
• 质子供体: 2
• Log P: 1.22
• LOG S: -2.9
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 6