N-[(3S,5S)-5-(ethylcarbamoyl)-1-{2-[(propan-2-yl)carbamoyl]ethyl}pyrrolidin-3-yl]-1-methyl-1H-imidazole-2-carboxamide

• ChemBase编号: 439861
• 分子式: C18H30N6O3
• 平均质量: 378.4692
• 单一同位素质量: 378.23793885
• SMILES: c1(C(=O)N[C@H]2C[C@H](N(C2)CCC(=O)NC(C)C)C(=O)NCC)n(ccn1)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1CCC(=O)NC(C)C)NC(=O)c1nccn1C
• InChI: InChI=1S/C18H30N6O3/c1-5-19-17(26)14-10-13(22-18(27)16-20-7-9-23(16)4)11-24(14)8-6-15(25)21-12(2)3/h7,9,12-14H,5-6,8,10-11H2,1-4H3,(H,19,26)(H,21,25)(H,22,27)/t13-,14-/m0/s1
• InChIKey: DSBBUZNVXCALFP-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,5S)-5-(ethylcarbamoyl)-1-{2-[(propan-2-yl)carbamoyl]ethyl}pyrrolidin-3-yl]-1-methyl-1H-imidazole-2-carboxamide
• IUPAC传统名: N-[(3S,5S)-5-(ethylcarbamoyl)-1-[2-(isopropylcarbamoyl)ethyl]pyrrolidin-3-yl]-1-methylimidazole-2-carboxamide
• 别名: (4S)-N-ethyl-1-[3-(isopropylamino)-3-oxopropyl]-4-{[(1-methyl-1H-imidazol-2-yl)carbonyl]amino}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 13.709078
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.5103564
• LogD (pH = 7.4): -1.2441801
• Log P: -1.1342471
• 摩尔折射率: 101.9152 cm^3
• 极化性: 38.96468 Å^3
• 极化表面积: 108.36 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -1.09
• LOG S: -2.34
• 极化表面积: 108.36 Å^2
• 可自由旋转的化学键: 8