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

• ChemBase编号: 468196
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2ncc[nH]2)C1)Cc1c(CC)cccc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1ccccc1CC)NC(=O)c1ncc[nH]1
• InChI: InChI=1S/C20H27N5O2/c1-3-14-7-5-6-8-15(14)12-25-13-16(11-17(25)19(26)21-4-2)24-20(27)18-22-9-10-23-18/h5-10,16-17H,3-4,11-13H2,1-2H3,(H,21,26)(H,22,23)(H,24,27)/t16-,17-/m0/s1
• InChIKey: XQMNSCPQNMHKRE-IRXDYDNUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.861227
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.08706164
• LogD (pH = 7.4): 1.2737223
• Log P: 1.4194276
• 摩尔折射率: 104.603 cm^3
• 极化性: 39.92775 Å^3
• 极化表面积: 90.12 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: 1.27
• LOG S: -2.98
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 7