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

• ChemBase ID: 528617
• Molecular Formular: C11H13N3O5
• Molecular Mass: 267.23802
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-amido)cyclopentane-1-carboxylic acid
• IUPAC Traditional name: 1-(2,4-dioxo-1,3-dihydropyrimidine-5-amido)cyclopentane-1-carboxylic acid
• Synonyms: 1-{[(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)carbonyl]amino}cyclopentanecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5062766
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -2.77627
• LogD (pH = 7.4): -4.1752667
• Log P: -0.79048216
• Molar Refractivity: 61.3001 cm^3
• Polarizability: 23.688412 Å^3
• Polar Surface Area: 124.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 4
• Log P: -1.11
• LOG S: -1.51
• Polar Surface Area: 132.12 Å^2
• Rotatable Bonds: 3