5-oxo-1-(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 538271
• 分子式: C13H17N3O3S
• 平均质量: 295.35738
• 单一同位素质量: 295.09906242
• SMILES: c12=NCCCn1c(cs2)CCN1C(=O)CC(C1)C(=O)O
• Canonical SMILES: OC(=O)C1CC(=O)N(C1)CCc1csc2=NCCCn12
• InChI: InChI=1S/C13H17N3O3S/c17-11-6-9(12(18)19)7-15(11)5-2-10-8-20-13-14-3-1-4-16(10)13/h8-9H,1-7H2,(H,18,19)
• InChIKey: DINWKEOKJKGWTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-oxo-1-(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: 5-oxo-1-(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethyl)pyrrolidine-3-carboxylic acid
• 别名: 1-[2-(6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)ethyl]-5-oxopyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6901026
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4493423
• LogD (pH = 7.4): -3.036949
• Log P: -2.4493988
• 摩尔折射率: 77.2838 cm^3
• 极化性: 29.001295 Å^3
• 极化表面积: 73.21 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: 1
• Log P: 1.09
• LOG S: -2.29
• 极化表面积: 73.21 Å^2
• 可自由旋转的化学键: 4