(2S,4S)-N-ethyl-4-[2-(1H-imidazol-1-yl)acetamido]-1-(thiophen-3-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase编号: 829791
• 分子式: C17H23N5O2S
• 平均质量: 361.46182
• 单一同位素质量: 361.157246
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NC(=O)Cn1cncc1)Cc1cscc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1cscc1)NC(=O)Cn1cncc1
• InChI: InChI=1S/C17H23N5O2S/c1-2-19-17(24)15-7-14(9-22(15)8-13-3-6-25-11-13)20-16(23)10-21-5-4-18-12-21/h3-6,11-12,14-15H,2,7-10H2,1H3,(H,19,24)(H,20,23)/t14-,15-/m0/s1
• InChIKey: WJICVSYICMZFSH-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N-ethyl-4-[2-(1H-imidazol-1-yl)acetamido]-1-(thiophen-3-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-ethyl-4-[2-(imidazol-1-yl)acetamido]-1-(thiophen-3-ylmethyl)pyrrolidine-2-carboxamide
• 别名: (4S)-N-ethyl-4-[(1H-imidazol-1-ylacetyl)amino]-1-(3-thienylmethyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.80507
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.7095947
• LogD (pH = 7.4): -0.20951584
• Log P: -0.09158892
• 摩尔折射率: 96.3145 cm^3
• 极化性: 37.056374 Å^3
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.45
• LOG S: -2.76
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 7