5-hydroxy-6-[(4S)-4-hydroxy-3,3,4-trimethylpiperidine-1-carbonyl]-2-(4-methylphenyl)-2,3-dihydropyridazin-3-one

• ChemBase ID: 740905
• Molecular Formular: C20H25N3O4
• Molecular Mass: 371.4302
• Monoisotopic Mass: 371.1845063
• SMILES: c1(nn(c(=O)cc1O)c1ccc(cc1)C)C(=O)N1CC([C@](CC1)(O)C)(C)C
• Canonical SMILES: Cc1ccc(cc1)n1nc(c(cc1=O)O)C(=O)N1CC[C@](C(C1)(C)C)(C)O
• InChI: InChI=1S/C20H25N3O4/c1-13-5-7-14(8-6-13)23-16(25)11-15(24)17(21-23)18(26)22-10-9-20(4,27)19(2,3)12-22/h5-8,11,24,27H,9-10,12H2,1-4H3/t20-/m0/s1
• InChIKey: DOTXAEZDVWMEHE-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxy-6-[(4S)-4-hydroxy-3,3,4-trimethylpiperidine-1-carbonyl]-2-(4-methylphenyl)-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 5-hydroxy-6-[(4S)-4-hydroxy-3,3,4-trimethylpiperidine-1-carbonyl]-2-(4-methylphenyl)pyridazin-3-one
• Synonyms: 5-hydroxy-6-{[(4S*)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]carbonyl}-2-(4-methylphenyl)pyridazin-3(2H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.623758
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.7781626
• LogD (pH = 7.4): 0.2457581
• Log P: 2.0216491
• Molar Refractivity: 102.6526 cm^3
• Polarizability: 38.725494 Å^3
• Polar Surface Area: 93.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.26
• LOG S: -2.98
• Polar Surface Area: 95.66 Å^2
• Rotatable Bonds: 2