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

• ChemBase编号: 756495
• 分子式: C14H21N3O2S
• 平均质量: 295.40044
• 单一同位素质量: 295.13544793
• SMILES: N1(C(=O)CC(C1)C(=O)NCCc1ncsc1)C(C)(C)C
• Canonical SMILES: O=C(C1CC(=O)N(C1)C(C)(C)C)NCCc1cscn1
• InChI: InChI=1S/C14H21N3O2S/c1-14(2,3)17-7-10(6-12(17)18)13(19)15-5-4-11-8-20-9-16-11/h8-10H,4-7H2,1-3H3,(H,15,19)
• InChIKey: TVBNLHCCYTVFFV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.234347
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.19487332
• LogD (pH = 7.4): 0.19515872
• Log P: 0.19516237
• 摩尔折射率: 77.7632 cm^3
• 极化性: 30.095581 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: -0.2
• LOG S: -2.49
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5