(2S,4S)-4-{2-[(dimethylcarbamoyl)amino]acetamido}-N-ethyl-1-(1H-imidazol-4-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase编号: 478518
• 分子式: C16H27N7O3
• 平均质量: 365.43068
• 单一同位素质量: 365.21753776
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NC(=O)CNC(=O)N(C)C)Cc1nc[nH]c1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1c[nH]cn1)NC(=O)CNC(=O)N(C)C
• InChI: InChI=1S/C16H27N7O3/c1-4-18-15(25)13-5-11(8-23(13)9-12-6-17-10-20-12)21-14(24)7-19-16(26)22(2)3/h6,10-11,13H,4-5,7-9H2,1-3H3,(H,17,20)(H,18,25)(H,19,26)(H,21,24)/t11-,13-/m0/s1
• InChIKey: UPEISRMCYIEWEH-AAEUAGOBSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-{2-[(dimethylcarbamoyl)amino]acetamido}-N-ethyl-1-(1H-imidazol-4-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-{2-[(dimethylcarbamoyl)amino]acetamido}-N-ethyl-1-(1H-imidazol-4-ylmethyl)pyrrolidine-2-carboxamide
• 别名: (4S)-4-({N-[(dimethylamino)carbonyl]glycyl}amino)-N-ethyl-1-(1H-imidazol-4-ylmethyl)-L-prolinamide

理论计算性质

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 12.895193
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -3.4258213
• LogD (pH = 7.4): -2.7128956
• Log P: -2.6802866
• 摩尔折射率: 95.5645 cm^3
• 极化性: 36.73159 Å^3
• 极化表面积: 122.46 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 4
• Log P: -2.79
• LOG S: -0.79
• 极化表面积: 122.46 Å^2