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

• ChemBase编号: 728368
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: c1(nc([nH]c1C)c1ccccc1)C(=O)N[C@@H]1C[C@H](N(C1)C)C(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)[C@@H]1C[C@H](CN1C)NC(=O)c1nc([nH]c1C)c1ccccc1)C
• InChI: InChI=1S/C20H27N5O2/c1-12(2)21-19(26)16-10-15(11-25(16)4)23-20(27)17-13(3)22-18(24-17)14-8-6-5-7-9-14/h5-9,12,15-16H,10-11H2,1-4H3,(H,21,26)(H,22,24)(H,23,27)/t15-,16+/m1/s1
• InChIKey: WJPDOQVPWBIKAX-CVEARBPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.612655
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.20112194
• LogD (pH = 7.4): 1.3125374
• Log P: 1.3861765
• 摩尔折射率: 115.1691 cm^3
• 极化性: 40.592224 Å^3
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.37
• LOG S: -3.06
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 5