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

• ChemBase编号: 702257
• 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)Cc1sccc1)Cc1nc[nH]c1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1c[nH]cn1)NC(=O)Cc1cccs1
• InChI: InChI=1S/C17H23N5O2S/c1-2-19-17(24)15-6-12(9-22(15)10-13-8-18-11-20-13)21-16(23)7-14-4-3-5-25-14/h3-5,8,11-12,15H,2,6-7,9-10H2,1H3,(H,18,20)(H,19,24)(H,21,23)/t12-,15-/m0/s1
• InChIKey: VZOJRGLPDOOYFV-WFASDCNBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子供体: 3
• LogD (pH = 5.5): -0.68310857
• LogD (pH = 7.4): 0.02604047
• Log P: 0.058411304
• 摩尔折射率: 95.9027 cm^3
• 极化性: 37.057774 Å^3
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 12.903746
• 质子受体: 4

Provided by Chembridge

• 质子供体: 3
• Log P: -1.25
• LOG S: -2.08
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4