1-[6-(diethylamino)pyridin-3-yl]-5-oxopyrrolidine-3-carboxylic acid

• ChemBase编号: 629787
• 分子式: C14H19N3O3
• 平均质量: 277.31896
• 单一同位素质量: 277.14264148
• SMILES: N1(C(=O)CC(C1)C(=O)O)c1cnc(N(CC)CC)cc1
• Canonical SMILES: CCN(c1ccc(cn1)N1CC(CC1=O)C(=O)O)CC
• InChI: InChI=1S/C14H19N3O3/c1-3-16(4-2)12-6-5-11(8-15-12)17-9-10(14(19)20)7-13(17)18/h5-6,8,10H,3-4,7,9H2,1-2H3,(H,19,20)
• InChIKey: CQPCHLKQJANPGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[6-(diethylamino)pyridin-3-yl]-5-oxopyrrolidine-3-carboxylic acid
• IUPAC传统名: 1-[6-(diethylamino)pyridin-3-yl]-5-oxopyrrolidine-3-carboxylic acid
• 别名: 1-[6-(diethylamino)pyridin-3-yl]-5-oxopyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5277908
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9456711
• LogD (pH = 7.4): -2.3090072
• Log P: -0.75874686
• 摩尔折射率: 75.1005 cm^3
• 极化性: 28.168207 Å^3
• 极化表面积: 73.74 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: 4
• 质子供体: 1
• Log P: 2.45
• LOG S: -3.31
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 5