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

• ChemBase ID: 426579
• Molecular Formular: C15H15N3O5
• Molecular Mass: 317.2967
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(1,4-dioxo-1,2,3,4-tetrahydrophthalazin-2-yl)ethyl]-5-oxopyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 1-[2-(1,4-dioxo-3H-phthalazin-2-yl)ethyl]-5-oxopyrrolidine-3-carboxylic acid
• Synonyms: 1-[2-(1,4-dioxo-3,4-dihydrophthalazin-2(1H)-yl)ethyl]-5-oxopyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5609107
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.7428112
• LogD (pH = 7.4): -4.1660495
• Log P: -0.8097648
• Molar Refractivity: 78.783 cm^3
• Polarizability: 29.33572 Å^3
• Polar Surface Area: 107.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.5
• LOG S: -2.8
• Polar Surface Area: 112.47 Å^2
• Rotatable Bonds: 4