(2S,4S)-4-[2-(2,5-dioxoimidazolidin-1-yl)acetamido]-N-ethyl-1-(1H-imidazol-2-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase编号: 763279
• 分子式: C16H23N7O4
• 平均质量: 377.39832
• 单一同位素质量: 377.18115225
• SMILES: N1(C(=O)NCC1=O)CC(=O)N[C@H]1C[C@H](N(Cc2ncc[nH]2)C1)C(=O)NCC
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1[nH]ccn1)NC(=O)CN1C(=O)CNC1=O
• InChI: InChI=1S/C16H23N7O4/c1-2-17-15(26)11-5-10(7-22(11)8-12-18-3-4-19-12)21-13(24)9-23-14(25)6-20-16(23)27/h3-4,10-11H,2,5-9H2,1H3,(H,17,26)(H,18,19)(H,20,27)(H,21,24)/t10-,11-/m0/s1
• InChIKey: ZJHYPMFGYUWLTJ-QWRGUYRKSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-[2-(2,5-dioxoimidazolidin-1-yl)acetamido]-N-ethyl-1-(1H-imidazol-2-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-[2-(2,5-dioxoimidazolidin-1-yl)acetamido]-N-ethyl-1-(1H-imidazol-2-ylmethyl)pyrrolidine-2-carboxamide
• 别名: (4S)-4-{[(2,5-dioxoimidazolidin-1-yl)acetyl]amino}-N-ethyl-1-(1H-imidazol-2-ylmethyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 11.8252535
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -3.8895125
• LogD (pH = 7.4): -3.249236
• Log P: -3.2223308
• 摩尔折射率: 93.5238 cm^3
• 极化性: 36.157394 Å^3
• 极化表面积: 139.53 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: 6
• 质子供体: 4
• Log P: -3.06
• LOG S: -0.65
• 极化表面积: 139.53 Å^2
• 可自由旋转的化学键: 7