N-[(3R,5S)-5-(diethylcarbamoyl)-1-(1H-imidazol-4-ylmethyl)pyrrolidin-3-yl]-4-methyl-1H-imidazole-2-carboxamide

• ChemBase编号: 640081
• 分子式: C18H27N7O2
• 平均质量: 373.45268
• 单一同位素质量: 373.22262314
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@@H](NC(=O)c2nc(c[nH]2)C)C1)Cc1nc[nH]c1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1Cc1c[nH]cn1)NC(=O)c1[nH]cc(n1)C)CC
• InChI: InChI=1S/C18H27N7O2/c1-4-24(5-2)18(27)15-6-13(9-25(15)10-14-8-19-11-21-14)23-17(26)16-20-7-12(3)22-16/h7-8,11,13,15H,4-6,9-10H2,1-3H3,(H,19,21)(H,20,22)(H,23,26)/t13-,15+/m1/s1
• InChIKey: SMXYDUVDDFQINI-HIFRSBDPSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,5S)-5-(diethylcarbamoyl)-1-(1H-imidazol-4-ylmethyl)pyrrolidin-3-yl]-4-methyl-1H-imidazole-2-carboxamide
• IUPAC传统名: N-[(3R,5S)-5-(diethylcarbamoyl)-1-(1H-imidazol-4-ylmethyl)pyrrolidin-3-yl]-4-methyl-1H-imidazole-2-carboxamide
• 别名: (4R)-N,N-diethyl-1-(1H-imidazol-4-ylmethyl)-4-{[(4-methyl-1H-imidazol-2-yl)carbonyl]amino}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 11.267183
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.620701
• LogD (pH = 7.4): -0.8969807
• Log P: -0.8637064
• 摩尔折射率: 101.6302 cm^3
• 极化性: 38.62556 Å^3
• 极化表面积: 110.01 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: -0.81
• LOG S: -2.54
• 极化表面积: 110.01 Å^2
• 可自由旋转的化学键: 7