N-[(3S,5S)-5-(ethylcarbamoyl)-1-[(6-methylpyridin-2-yl)methyl]pyrrolidin-3-yl]-1H-imidazole-2-carboxamide

• ChemBase编号: 714520
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2ncc[nH]2)C1)Cc1nc(ccc1)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1cccc(n1)C)NC(=O)c1ncc[nH]1
• InChI: InChI=1S/C18H24N6O2/c1-3-19-17(25)15-9-14(23-18(26)16-20-7-8-21-16)11-24(15)10-13-6-4-5-12(2)22-13/h4-8,14-15H,3,9-11H2,1-2H3,(H,19,25)(H,20,21)(H,23,26)/t14-,15-/m0/s1
• InChIKey: HPOPQTPEZGSQQI-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,5S)-5-(ethylcarbamoyl)-1-[(6-methylpyridin-2-yl)methyl]pyrrolidin-3-yl]-1H-imidazole-2-carboxamide
• IUPAC传统名: N-[(3S,5S)-5-(ethylcarbamoyl)-1-[(6-methylpyridin-2-yl)methyl]pyrrolidin-3-yl]-1H-imidazole-2-carboxamide
• 别名: (4S)-N-ethyl-4-[(1H-imidazol-2-ylcarbonyl)amino]-1-[(6-methylpyridin-2-yl)methyl]-L-prolinamide

理论计算性质

JChem

• 极化表面积: 103.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 9.860655
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.86898273
• LogD (pH = 7.4): -0.550838
• Log P: -0.54339284
• 摩尔折射率: 96.8732 cm^3
• 极化性: 37.210476 Å^3

Provided by Chembridge

• 极化表面积: 103.01 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 3
• Log P: -0.76
• LOG S: -1.16