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

• ChemBase编号: 726628
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: c1(nc(c[nH]1)C)C(=O)N[C@@H]1C[C@H](N(C1)CC=C(C)C)C(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)[C@@H]1C[C@H](CN1CC=C(C)C)NC(=O)c1[nH]cc(n1)C)C
• InChI: InChI=1S/C18H29N5O2/c1-11(2)6-7-23-10-14(8-15(23)17(24)20-12(3)4)22-18(25)16-19-9-13(5)21-16/h6,9,12,14-15H,7-8,10H2,1-5H3,(H,19,21)(H,20,24)(H,22,25)/t14-,15+/m1/s1
• InChIKey: UIRWXWJDGCPNPW-CABCVRRESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.277183
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.54223067
• LogD (pH = 7.4): 0.57348436
• Log P: 0.6461557
• 摩尔折射率: 98.4767 cm^3
• 极化性: 37.46884 Å^3
• 极化表面积: 90.12 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: 4
• 质子供体: 3
• Log P: 1.4
• LOG S: -2.93
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 6