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

• ChemBase编号: 626032
• 分子式: C18H22N6O3
• 平均质量: 370.40568
• 单一同位素质量: 370.17533859
• SMILES: N1(C(=O)c2n(cnc2)C)[C@H](C(=O)NCC)C[C@H](NC(=O)c2ncccc2)C1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(=O)c1cncn1C)NC(=O)c1ccccn1
• InChI: InChI=1S/C18H22N6O3/c1-3-20-17(26)14-8-12(22-16(25)13-6-4-5-7-21-13)10-24(14)18(27)15-9-19-11-23(15)2/h4-7,9,11-12,14H,3,8,10H2,1-2H3,(H,20,26)(H,22,25)/t12-,14-/m0/s1
• InChIKey: DEWYRAJGHCYINF-JSGCOSHPSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,5S)-5-(ethylcarbamoyl)-1-(1-methyl-1H-imidazole-5-carbonyl)pyrrolidin-3-yl]pyridine-2-carboxamide
• IUPAC传统名: N-[(3S,5S)-5-(ethylcarbamoyl)-1-(3-methylimidazole-4-carbonyl)pyrrolidin-3-yl]pyridine-2-carboxamide
• 别名: N-{(3S,5S)-5-[(ethylamino)carbonyl]-1-[(1-methyl-1H-imidazol-5-yl)carbonyl]pyrrolidin-3-yl}pyridine-2-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.404734
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3564266
• LogD (pH = 7.4): -1.2493767
• Log P: -1.2476566
• 摩尔折射率: 98.058 cm^3
• 极化性: 36.73892 Å^3
• 极化表面积: 109.22 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: 2
• Log P: -2.26
• LOG S: -1.28
• 极化表面积: 109.22 Å^2
• 可自由旋转的化学键: 5