N-[(3S,5S)-5-(ethylcarbamoyl)-1-[(4-methyl-1H-imidazol-5-yl)methyl]pyrrolidin-3-yl]-1H-pyrrole-2-carboxamide

• ChemBase编号: 442871
• 分子式: C17H24N6O2
• 平均质量: 344.41146
• 单一同位素质量: 344.19607404
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2[nH]ccc2)C1)Cc1c(nc[nH]1)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1[nH]cnc1C)NC(=O)c1[nH]ccc1
• InChI: InChI=1S/C17H24N6O2/c1-3-18-17(25)15-7-12(22-16(24)13-5-4-6-19-13)8-23(15)9-14-11(2)20-10-21-14/h4-6,10,12,15,19H,3,7-9H2,1-2H3,(H,18,25)(H,20,21)(H,22,24)/t12-,15-/m0/s1
• InChIKey: LFNLFQFSURCQQM-WFASDCNBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.594388
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -1.9574658
• LogD (pH = 7.4): -0.92357546
• Log P: -0.8648508
• 摩尔折射率: 94.5889 cm^3
• 极化性: 35.816223 Å^3
• 极化表面积: 105.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 4
• Log P: -0.95
• LOG S: -2.21
• 极化表面积: 105.91 Å^2
• 可自由旋转的化学键: 6