1-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-5-oxopyrrolidine-3-carboxylic acid

• ChemBase编号: 835232
• 分子式: C13H17N3O4
• 平均质量: 279.29178
• 单一同位素质量: 279.12190604
• SMILES: c1(=O)n(c(cc(n1)C)C)CCN1C(=O)CC(C1)C(=O)O
• Canonical SMILES: OC(=O)C1CC(=O)N(C1)CCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C13H17N3O4/c1-8-5-9(2)16(13(20)14-8)4-3-15-7-10(12(18)19)6-11(15)17/h5,10H,3-4,6-7H2,1-2H3,(H,18,19)
• InChIKey: MZIMCXJCKDKSQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-5-oxopyrrolidine-3-carboxylic acid
• IUPAC传统名: 1-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]-5-oxopyrrolidine-3-carboxylic acid
• 别名: 1-[2-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)ethyl]-5-oxopyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.0538588
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.5712411
• LogD (pH = 7.4): -4.2407603
• Log P: -1.1133888
• 摩尔折射率: 71.5426 cm^3
• 极化性: 26.756306 Å^3
• 极化表面积: 90.28 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: 5
• 质子供体: 1
• Log P: -0.08
• LOG S: -2.48
• 极化表面积: 92.5 Å^2
• 可自由旋转的化学键: 4