N-[(3S,5S)-5-(ethylcarbamoyl)-1-(pyridine-3-carbonyl)pyrrolidin-3-yl]-1H-imidazole-2-carboxamide

• ChemBase编号: 817879
• 分子式: C17H20N6O3
• 平均质量: 356.3791
• 单一同位素质量: 356.15968853
• SMILES: N1(C(=O)c2cnccc2)[C@H](C(=O)NCC)C[C@H](NC(=O)c2ncc[nH]2)C1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(=O)c1cccnc1)NC(=O)c1[nH]ccn1
• InChI: InChI=1S/C17H20N6O3/c1-2-19-15(24)13-8-12(22-16(25)14-20-6-7-21-14)10-23(13)17(26)11-4-3-5-18-9-11/h3-7,9,12-13H,2,8,10H2,1H3,(H,19,24)(H,20,21)(H,22,25)/t12-,13-/m0/s1
• InChIKey: WCLJGXXBHRNWPR-STQMWFEESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.86061
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.4069239
• LogD (pH = 7.4): -1.4011773
• Log P: -1.3996392
• 摩尔折射率: 93.133 cm^3
• 极化性: 34.986988 Å^3
• 极化表面积: 120.08 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: 5
• 质子供体: 3
• Log P: -2.36
• LOG S: -1.09
• 极化表面积: 120.08 Å^2
• 可自由旋转的化学键: 5