1-(2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-amido)cyclopentane-1-carboxylic acid

• ChemBase编号: 528617
• 分子式: C11H13N3O5
• 平均质量: 267.23802
• 单一同位素质量: 267.08552053
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1)C(=O)NC1(C(=O)O)CCCC1
• Canonical SMILES: OC(=O)C1(CCCC1)NC(=O)c1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C11H13N3O5/c15-7-6(5-12-10(19)13-7)8(16)14-11(9(17)18)3-1-2-4-11/h5H,1-4H2,(H,14,16)(H,17,18)(H2,12,13,15,19)
• InChIKey: LKQKPKVQOFVPDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-amido)cyclopentane-1-carboxylic acid
• IUPAC传统名: 1-(2,4-dioxo-1,3-dihydropyrimidine-5-amido)cyclopentane-1-carboxylic acid
• 别名: 1-{[(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)carbonyl]amino}cyclopentanecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5062766
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -2.77627
• LogD (pH = 7.4): -4.1752667
• Log P: -0.79048216
• 摩尔折射率: 61.3001 cm^3
• 极化性: 23.688412 Å^3
• 极化表面积: 124.6 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 4
• Log P: -1.11
• LOG S: -1.51
• 极化表面积: 132.12 Å^2
• 可自由旋转的化学键: 3