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

• ChemBase编号: 636781
• 分子式: C17H24N6O2S
• 平均质量: 376.47646
• 单一同位素质量: 376.16814504
• SMILES: c1(c(nc(s1)C)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)c1sc(nc1C)C
• InChI: InChI=1S/C17H24N6O2S/c1-4-18-16(24)13-7-12(8-23(13)9-14-19-5-6-20-14)22-17(25)15-10(2)21-11(3)26-15/h5-6,12-13H,4,7-9H2,1-3H3,(H,18,24)(H,19,20)(H,22,25)/t12-,13-/m0/s1
• InChIKey: XTCLRWXKWJGYET-STQMWFEESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.599225
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.4421257
• LogD (pH = 7.4): -0.8230037
• Log P: -0.7972738
• 摩尔折射率: 98.8353 cm^3
• 极化性: 37.69902 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: -0.68
• LOG S: -2.67
• 极化表面积: 103.01 Å^2
• 可自由旋转的化学键: 6