(2S,4S)-4-amino-1-[2-(2,2-dimethylpropanamido)-5-methylthiophene-3-carbonyl]-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 400978
• 分子式: C17H26N4O3S
• 平均质量: 366.47834
• 单一同位素质量: 366.17256171
• SMILES: c1(c(NC(=O)C(C)(C)C)sc(c1)C)C(=O)N1[C@H](C(=O)NC)C[C@@H](C1)N
• Canonical SMILES: CNC(=O)[C@@H]1C[C@@H](CN1C(=O)c1cc(sc1NC(=O)C(C)(C)C)C)N
• InChI: InChI=1S/C17H26N4O3S/c1-9-6-11(14(25-9)20-16(24)17(2,3)4)15(23)21-8-10(18)7-12(21)13(22)19-5/h6,10,12H,7-8,18H2,1-5H3,(H,19,22)(H,20,24)/t10-,12-/m0/s1
• InChIKey: NUBHYANDIFZAQT-JQWIXIFHSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-1-[2-(2,2-dimethylpropanamido)-5-methylthiophene-3-carbonyl]-N-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-1-[2-(2,2-dimethylpropanamido)-5-methylthiophene-3-carbonyl]-N-methylpyrrolidine-2-carboxamide
• 别名: (4S)-4-amino-1-({2-[(2,2-dimethylpropanoyl)amino]-5-methyl-3-thienyl}carbonyl)-N-methyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 10.3835745
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.1306664
• LogD (pH = 7.4): 0.0721358
• Log P: 1.6038494
• 摩尔折射率: 97.8824 cm^3
• 极化性: 37.125164 Å^3
• 极化表面积: 104.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.39
• LOG S: -2.21
• 极化表面积: 104.53 Å^2
• 可自由旋转的化学键: 4