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

• ChemBase编号: 617808
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: c1(nc(c[nH]1)C)C(=O)N[C@@H]1C[C@H](N(C1)CC#CCC)C(=O)NC(C)C
• Canonical SMILES: CCC#CCN1C[C@@H](C[C@H]1C(=O)NC(C)C)NC(=O)c1[nH]cc(n1)C
• InChI: InChI=1S/C18H27N5O2/c1-5-6-7-8-23-11-14(9-15(23)17(24)20-12(2)3)22-18(25)16-19-10-13(4)21-16/h10,12,14-15H,5,8-9,11H2,1-4H3,(H,19,21)(H,20,24)(H,22,25)/t14-,15+/m1/s1
• InChIKey: LBHOWSPBPWSMEF-CABCVRRESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.277154
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.1559774
• LogD (pH = 7.4): 0.7760764
• Log P: 0.79399145
• 摩尔折射率: 97.0405 cm^3
• 极化性: 36.622364 Å^3
• 极化表面积: 90.12 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: 4
• 质子供体: 3
• Log P: 1.14
• LOG S: -2.69
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 7