2-[3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)propanoyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

• ChemBase ID: 591306
• Molecular Formular: C17H17N3O5
• Molecular Mass: 343.33398
• Monoisotopic Mass: 343.11682066
• SMILES: N1(C(Cc2c(C1)cccc2)C(=O)O)C(=O)CCn1c(=O)[nH]c(=O)cc1
• Canonical SMILES: OC(=O)C1Cc2ccccc2CN1C(=O)CCn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C17H17N3O5/c21-14-5-7-19(17(25)18-14)8-6-15(22)20-10-12-4-2-1-3-11(12)9-13(20)16(23)24/h1-5,7,13H,6,8-10H2,(H,23,24)(H,18,21,25)
• InChIKey: LVLISKTZZGKPJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)propanoyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
• IUPAC Traditional name: 2-[3-(2,4-dioxo-3H-pyrimidin-1-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
• Synonyms: 2-[3-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)propanoyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7797623
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.543677
• LogD (pH = 7.4): -3.0953298
• Log P: 0.17809185
• Molar Refractivity: 87.0177 cm^3
• Polarizability: 33.13351 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: -0.04
• LOG S: -2.98
• Polar Surface Area: 112.47 Å^2
• Rotatable Bonds: 4