(2S,4S)-4-amino-1-(3-acetamidothiophene-2-carbonyl)-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 863942
• 分子式: C15H22N4O3S
• 平均质量: 338.42518
• 单一同位素质量: 338.14126158
• SMILES: N1(C(=O)c2c(NC(=O)C)ccs2)[C@H](C(=O)NC(C)C)C[C@@H](C1)N
• Canonical SMILES: N[C@@H]1CN([C@@H](C1)C(=O)NC(C)C)C(=O)c1sccc1NC(=O)C
• InChI: InChI=1S/C15H22N4O3S/c1-8(2)17-14(21)12-6-10(16)7-19(12)15(22)13-11(4-5-23-13)18-9(3)20/h4-5,8,10,12H,6-7,16H2,1-3H3,(H,17,21)(H,18,20)/t10-,12-/m0/s1
• InChIKey: TYDHNQICVVVCQA-JQWIXIFHSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-1-(3-acetamidothiophene-2-carbonyl)-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-1-(3-acetamidothiophene-2-carbonyl)-N-isopropylpyrrolidine-2-carboxamide
• 别名: (4S)-1-{[3-(acetylamino)-2-thienyl]carbonyl}-4-amino-N-isopropyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 12.073212
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.8365283
• LogD (pH = 7.4): -1.6344401
• Log P: 0.10310407
• 摩尔折射率: 88.9153 cm^3
• 极化性: 33.539516 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: -0.56
• LOG S: -2.5
• 极化表面积: 104.53 Å^2
• 可自由旋转的化学键: 4