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

• ChemBase编号: 552399
• 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)NC(C)C)C[C@@H](NC(=O)c2nc(c[nH]2)C)C1)Cc1c(nc[nH]1)C
• Canonical SMILES: CC(NC(=O)[C@@H]1C[C@H](CN1Cc1[nH]cnc1C)NC(=O)c1[nH]cc(n1)C)C
• InChI: InChI=1S/C18H27N7O2/c1-10(2)22-17(26)15-5-13(24-18(27)16-19-6-11(3)23-16)7-25(15)8-14-12(4)20-9-21-14/h6,9-10,13,15H,5,7-8H2,1-4H3,(H,19,23)(H,20,21)(H,22,26)(H,24,27)/t13-,15+/m1/s1
• InChIKey: ZRGOHGUPBFNNES-HIFRSBDPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.276422
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -2.1201837
• LogD (pH = 7.4): -1.1147159
• Log P: -1.057716
• 摩尔折射率: 101.3949 cm^3
• 极化性: 38.552017 Å^3
• 极化表面积: 118.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 4
• Log P: -0.83
• LOG S: -2.52
• 极化表面积: 118.8 Å^2
• 可自由旋转的化学键: 6