(2S,4S)-N-ethyl-4-(2-hydroxyacetamido)-1-{[(thiophen-2-ylmethyl)carbamoyl]methyl}pyrrolidine-2-carboxamide

• ChemBase编号: 567346
• 分子式: C16H24N4O4S
• 平均质量: 368.45116
• 单一同位素质量: 368.15182627
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NC(=O)CO)CC(=O)NCc1sccc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1CC(=O)NCc1cccs1)NC(=O)CO
• InChI: InChI=1S/C16H24N4O4S/c1-2-17-16(24)13-6-11(19-15(23)10-21)8-20(13)9-14(22)18-7-12-4-3-5-25-12/h3-5,11,13,21H,2,6-10H2,1H3,(H,17,24)(H,18,22)(H,19,23)/t11-,13-/m0/s1
• InChIKey: XWLBJYUKYQIDBG-AAEUAGOBSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N-ethyl-4-(2-hydroxyacetamido)-1-{[(thiophen-2-ylmethyl)carbamoyl]methyl}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-ethyl-4-(2-hydroxyacetamido)-1-{[(thiophen-2-ylmethyl)carbamoyl]methyl}pyrrolidine-2-carboxamide
• 别名: (4S)-N-ethyl-4-(glycoloylamino)-1-{2-oxo-2-[(2-thienylmethyl)amino]ethyl}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 13.415364
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -1.7960405
• LogD (pH = 7.4): -1.6634439
• Log P: -1.6614617
• 摩尔折射率: 93.2539 cm^3
• 极化性: 36.236607 Å^3
• 极化表面积: 110.77 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 4
• Log P: -0.99
• LOG S: -2.35
• 极化表面积: 110.77 Å^2
• 可自由旋转的化学键: 8