2-(2,4-dioxoimidazolidin-1-yl)-N-[(3R,4S)-1-(1H-imidazol-4-ylmethyl)-4-propylpyrrolidin-3-yl]acetamide

• ChemBase编号: 711146
• 分子式: C16H24N6O3
• 平均质量: 348.40016
• 单一同位素质量: 348.19098866
• SMILES: C1(=O)NC(=O)CN1CC(=O)N[C@@H]1[C@H](CN(C1)Cc1nc[nH]c1)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)CN1CC(=O)NC1=O)Cc1c[nH]cn1
• InChI: InChI=1S/C16H24N6O3/c1-2-3-11-5-21(6-12-4-17-10-18-12)7-13(11)19-14(23)8-22-9-15(24)20-16(22)25/h4,10-11,13H,2-3,5-9H2,1H3,(H,17,18)(H,19,23)(H,20,24,25)/t11-,13-/m0/s1
• InChIKey: RNIKZTBDDVTHFY-AAEUAGOBSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-dioxoimidazolidin-1-yl)-N-[(3R,4S)-1-(1H-imidazol-4-ylmethyl)-4-propylpyrrolidin-3-yl]acetamide
• IUPAC传统名: 2-(2,4-dioxoimidazolidin-1-yl)-N-[(3R,4S)-1-(1H-imidazol-4-ylmethyl)-4-propylpyrrolidin-3-yl]acetamide
• 别名: 2-(2,4-dioxo-1-imidazolidinyl)-N-[(3R*,4S*)-1-(1H-imidazol-4-ylmethyl)-4-propyl-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 9.619857
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.9940636
• LogD (pH = 7.4): -1.5842441
• Log P: -1.3090454
• 摩尔折射率: 89.9956 cm^3
• 极化性: 34.861897 Å^3
• 极化表面积: 110.43 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: 5
• 质子供体: 3
• Log P: -1.42
• LOG S: -1.84
• 极化表面积: 110.43 Å^2
• 可自由旋转的化学键: 7