4-[(3S,4S)-3,4-dihydroxy-4-methylpiperidine-1-carbonyl]-1,2-dihydrophthalazin-1-one

• ChemBase ID: 334209
• Molecular Formular: C15H17N3O4
• Molecular Mass: 303.31318
• Monoisotopic Mass: 303.12190604
• SMILES: c1(n[nH]c(=O)c2c1cccc2)C(=O)N1C[C@@H]([C@](CC1)(O)C)O
• Canonical SMILES: O[C@H]1CN(CC[C@]1(C)O)C(=O)c1n[nH]c(=O)c2c1cccc2
• InChI: InChI=1S/C15H17N3O4/c1-15(22)6-7-18(8-11(15)19)14(21)12-9-4-2-3-5-10(9)13(20)17-16-12/h2-5,11,19,22H,6-8H2,1H3,(H,17,20)/t11-,15-/m0/s1
• InChIKey: ZNEWTUPSWZXIIK-NHYWBVRUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3S,4S)-3,4-dihydroxy-4-methylpiperidine-1-carbonyl]-1,2-dihydrophthalazin-1-one
• IUPAC Traditional name: 4-[(3S,4S)-3,4-dihydroxy-4-methylpiperidine-1-carbonyl]-2H-phthalazin-1-one
• Synonyms: 4-{[(3S*,4S*)-3,4-dihydroxy-4-methylpiperidin-1-yl]carbonyl}phthalazin-1(2H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.808551
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.6566226
• LogD (pH = 7.4): -0.6567709
• Log P: -0.6566207
• Molar Refractivity: 78.8664 cm^3
• Polarizability: 29.680225 Å^3
• Polar Surface Area: 102.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.74
• LOG S: -2.09
• Polar Surface Area: 106.52 Å^2
• Rotatable Bonds: 1