1-[2-(1,4-dioxo-1,2,3,4-tetrahydrophthalazin-2-yl)ethyl]-5-oxopyrrolidine-3-carboxylic acid

• ChemBase编号: 426579
• 分子式: C15H15N3O5
• 平均质量: 317.2967
• 单一同位素质量: 317.1011706
• SMILES: n1(c(=O)c2c(c(=O)[nH]1)cccc2)CCN1C(=O)CC(C1)C(=O)O
• Canonical SMILES: OC(=O)C1CC(=O)N(C1)CCn1[nH]c(=O)c2c(c1=O)cccc2
• InChI: InChI=1S/C15H15N3O5/c19-12-7-9(15(22)23)8-17(12)5-6-18-14(21)11-4-2-1-3-10(11)13(20)16-18/h1-4,9H,5-8H2,(H,16,20)(H,22,23)
• InChIKey: ANPWRWQNRFNEOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(1,4-dioxo-1,2,3,4-tetrahydrophthalazin-2-yl)ethyl]-5-oxopyrrolidine-3-carboxylic acid
• IUPAC传统名: 1-[2-(1,4-dioxo-3H-phthalazin-2-yl)ethyl]-5-oxopyrrolidine-3-carboxylic acid
• 别名: 1-[2-(1,4-dioxo-3,4-dihydrophthalazin-2(1H)-yl)ethyl]-5-oxopyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5609107
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.7428112
• LogD (pH = 7.4): -4.1660495
• Log P: -0.8097648
• 摩尔折射率: 78.783 cm^3
• 极化性: 29.33572 Å^3
• 极化表面积: 107.02 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: 2
• Log P: 1.5
• LOG S: -2.8
• 极化表面积: 112.47 Å^2
• 可自由旋转的化学键: 4