4-{2-[3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]-2-oxoethyl}-1,2,3,6-tetrahydropyridazine-3,6-dione

• ChemBase ID: 620140
• Molecular Formular: C17H19N3O4
• Molecular Mass: 329.35046
• Monoisotopic Mass: 329.1375561
• SMILES: N1(C(=O)Cc2c(=O)[nH][nH]c(=O)c2)CC(c2c(C)cccc2)(CC1)O
• Canonical SMILES: O=C(N1CCC(C1)(O)c1ccccc1C)Cc1cc(=O)[nH][nH]c1=O
• InChI: InChI=1S/C17H19N3O4/c1-11-4-2-3-5-13(11)17(24)6-7-20(10-17)15(22)9-12-8-14(21)18-19-16(12)23/h2-5,8,24H,6-7,9-10H2,1H3,(H,18,21)(H,19,23)
• InChIKey: NKORYHUQLBVMKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]-2-oxoethyl}-1,2,3,6-tetrahydropyridazine-3,6-dione
• IUPAC Traditional name: 4-{2-[3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]-2-oxoethyl}-1,2-dihydropyridazine-3,6-dione
• Synonyms: 4-{2-[3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]-2-oxoethyl}-1,2-dihydropyridazine-3,6-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.101637
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.63392025
• LogD (pH = 7.4): -0.6346746
• Log P: -0.6339106
• Molar Refractivity: 87.2928 cm^3
• Polarizability: 33.106976 Å^3
• Polar Surface Area: 98.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.41
• LOG S: -1.95
• Polar Surface Area: 106.26 Å^2
• Rotatable Bonds: 3