1-ethyl-5-oxo-N-[2-(1,3-thiazol-2-yl)ethyl]pyrrolidine-3-carboxamide

• ChemBase编号: 523806
• 分子式: C12H17N3O2S
• 平均质量: 267.34728
• 单一同位素质量: 267.1041478
• SMILES: C1(C(=O)NCCc2nccs2)CN(C(=O)C1)CC
• Canonical SMILES: CCN1CC(CC1=O)C(=O)NCCc1nccs1
• InChI: InChI=1S/C12H17N3O2S/c1-2-15-8-9(7-11(15)16)12(17)14-4-3-10-13-5-6-18-10/h5-6,9H,2-4,7-8H2,1H3,(H,14,17)
• InChIKey: RVWXIPZXVIAMGS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.060782
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.51067907
• LogD (pH = 7.4): -0.5102996
• Log P: -0.5102948
• 摩尔折射率: 68.5554 cm^3
• 极化性: 26.43744 Å^3
• 极化表面积: 62.3 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: 1
• Log P: -0.1
• LOG S: -2.38
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5