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

• ChemBase编号: 657127
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2ncc[nH]2)C1)Cc1ccc(cc1)OC
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1ccc(cc1)OC)NC(=O)c1ncc[nH]1
• InChI: InChI=1S/C19H25N5O3/c1-3-20-18(25)16-10-14(23-19(26)17-21-8-9-22-17)12-24(16)11-13-4-6-15(27-2)7-5-13/h4-9,14,16H,3,10-12H2,1-2H3,(H,20,25)(H,21,22)(H,23,26)/t14-,16-/m0/s1
• InChIKey: XKHDVZWDVMQOHL-HOCLYGCPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.86077
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.61120045
• LogD (pH = 7.4): 0.26457065
• Log P: 0.30376628
• 摩尔折射率: 101.424 cm^3
• 极化性: 38.859993 Å^3
• 极化表面积: 99.35 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: 5
• 质子供体: 3
• Log P: 0.19
• LOG S: -3.38
• 极化表面积: 99.35 Å^2
• 可自由旋转的化学键: 7