N-[(3S,5S)-5-(ethylcarbamoyl)-1-methylpyrrolidin-3-yl]-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide

• ChemBase编号: 424503
• 分子式: C17H27N5O2S
• 平均质量: 365.49358
• 单一同位素质量: 365.18854613
• SMILES: c1(sc(nc1)CN1CCCC1)C(=O)N[C@H]1C[C@H](N(C1)C)C(=O)NCC
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C)NC(=O)c1cnc(s1)CN1CCCC1
• InChI: InChI=1S/C17H27N5O2S/c1-3-18-16(23)13-8-12(10-21(13)2)20-17(24)14-9-19-15(25-14)11-22-6-4-5-7-22/h9,12-13H,3-8,10-11H2,1-2H3,(H,18,23)(H,20,24)/t12-,13-/m0/s1
• InChIKey: LCKZXISHTVJCSO-STQMWFEESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.566275
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.9942213
• LogD (pH = 7.4): -0.38158897
• Log P: -0.31051755
• 摩尔折射率: 98.3194 cm^3
• 极化性: 37.746212 Å^3
• 极化表面积: 77.57 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: 2
• Log P: -0.47
• LOG S: -2.77
• 极化表面积: 77.57 Å^2
• 可自由旋转的化学键: 6