N-[(3R,5S)-5-(ethylcarbamoyl)-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]-2-methyl-1,3-thiazole-4-carboxamide

• ChemBase编号: 603307
• 分子式: C16H22N6O2S
• 平均质量: 362.44988
• 单一同位素质量: 362.15249497
• SMILES: c1(nc(sc1)C)C(=O)N[C@@H]1C[C@H](N(Cc2ncc[nH]2)C1)C(=O)NCC
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1Cc1ncc[nH]1)NC(=O)c1csc(n1)C
• InChI: InChI=1S/C16H22N6O2S/c1-3-17-16(24)13-6-11(7-22(13)8-14-18-4-5-19-14)21-15(23)12-9-25-10(2)20-12/h4-5,9,11,13H,3,6-8H2,1-2H3,(H,17,24)(H,18,19)(H,21,23)/t11-,13+/m1/s1
• InChIKey: MYKFMDQBXPHJAT-YPMHNXCESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,5S)-5-(ethylcarbamoyl)-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]-2-methyl-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-[(3R,5S)-5-(ethylcarbamoyl)-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]-2-methyl-1,3-thiazole-4-carboxamide
• 别名: (4R)-N-ethyl-1-(1H-imidazol-2-ylmethyl)-4-{[(2-methyl-1,3-thiazol-4-yl)carbonyl]amino}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 12.610892
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.3254889
• LogD (pH = 7.4): -0.7012414
• Log P: -0.67523307
• 摩尔折射率: 94.0877 cm^3
• 极化性: 35.945435 Å^3
• 极化表面积: 103.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -1.14
• LOG S: -2.17
• 极化表面积: 103.01 Å^2
• 可自由旋转的化学键: 6