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

• ChemBase编号: 379566
• 分子式: C17H27N5O2
• 平均质量: 333.42858
• 单一同位素质量: 333.21647513
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2ncc[nH]2)C1)CCC=C(C)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1CCC=C(C)C)NC(=O)c1ncc[nH]1
• InChI: InChI=1S/C17H27N5O2/c1-4-18-16(23)14-10-13(11-22(14)9-5-6-12(2)3)21-17(24)15-19-7-8-20-15/h6-8,13-14H,4-5,9-11H2,1-3H3,(H,18,23)(H,19,20)(H,21,24)/t13-,14-/m0/s1
• InChIKey: CEBPSEJVLMWDBT-KBPBESRZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.86182
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.4100417
• LogD (pH = 7.4): 0.13291632
• Log P: 0.38687173
• 摩尔折射率: 94.2214 cm^3
• 极化性: 35.706116 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: 1.57
• LOG S: -2.97
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 7