N-[2-(2-amino-1,3-thiazol-4-yl)ethyl]-1-cyclopropyl-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 605134
• 分子式: C13H18N4O2S
• 平均质量: 294.37262
• 单一同位素质量: 294.11504684
• SMILES: N1(C(=O)CC(C1)C(=O)NCCc1nc(sc1)N)C1CC1
• Canonical SMILES: O=C(C1CC(=O)N(C1)C1CC1)NCCc1csc(n1)N
• InChI: InChI=1S/C13H18N4O2S/c14-13-16-9(7-20-13)3-4-15-12(19)8-5-11(18)17(6-8)10-1-2-10/h7-8,10H,1-6H2,(H2,14,16)(H,15,19)
• InChIKey: MXMJDUJRJUJTSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-amino-1,3-thiazol-4-yl)ethyl]-1-cyclopropyl-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: N-[2-(2-amino-1,3-thiazol-4-yl)ethyl]-1-cyclopropyl-5-oxopyrrolidine-3-carboxamide
• 别名: N-[2-(2-amino-1,3-thiazol-4-yl)ethyl]-1-cyclopropyl-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.196117
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.5969566
• LogD (pH = 7.4): -0.5387077
• Log P: -0.5379087
• 摩尔折射率: 75.3425 cm^3
• 极化性: 28.707354 Å^3
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: -1.12
• LOG S: -1.7
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 5