N-[(3R,5S)-5-(diethylcarbamoyl)-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]-1H-pyrrole-2-carboxamide

• ChemBase编号: 365530
• 分子式: C18H26N6O2
• 平均质量: 358.43804
• 单一同位素质量: 358.2117241
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@@H](NC(=O)c2[nH]ccc2)C1)Cc1ncc[nH]1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1Cc1[nH]ccn1)NC(=O)c1[nH]ccc1)CC
• InChI: InChI=1S/C18H26N6O2/c1-3-23(4-2)18(26)15-10-13(22-17(25)14-6-5-7-19-14)11-24(15)12-16-20-8-9-21-16/h5-9,13,15,19H,3-4,10-12H2,1-2H3,(H,20,21)(H,22,25)/t13-,15+/m1/s1
• InChIKey: WSQJQUZDPDTZJO-HIFRSBDPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.589699
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.9429918
• LogD (pH = 7.4): -0.29017687
• Log P: -0.26257163
• 摩尔折射率: 99.0922 cm^3
• 极化性: 37.72637 Å^3
• 极化表面积: 97.12 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: 0.25
• LOG S: -3.34
• 极化表面积: 97.12 Å^2
• 可自由旋转的化学键: 7