1-ethyl-5-oxo-N-[2-(1,3-thiazol-4-yl)ethyl]pyrrolidine-3-carboxamide

• ChemBase编号: 389433
• 分子式: C12H17N3O2S
• 平均质量: 267.34728
• 单一同位素质量: 267.1041478
• SMILES: C1(C(=O)NCCc2ncsc2)CN(C(=O)C1)CC
• Canonical SMILES: CCN1CC(CC1=O)C(=O)NCCc1cscn1
• InChI: InChI=1S/C12H17N3O2S/c1-2-15-6-9(5-11(15)16)12(17)13-4-3-10-7-18-8-14-10/h7-9H,2-6H2,1H3,(H,13,17)
• InChIKey: OIRFTXQBJURPBG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.073557
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5022783
• LogD (pH = 7.4): -0.501993
• Log P: -0.5019893
• 摩尔折射率: 68.7062 cm^3
• 极化性: 26.43606 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: -0.9
• LOG S: -1.69
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5