8-(4-oxo-3,4-dihydrophthalazine-1-carbonyl)-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase ID: 606368
• Molecular Formular: C17H18N4O4
• Molecular Mass: 342.34922
• Monoisotopic Mass: 342.13280508
• SMILES: c1(n[nH]c(=O)c2c1cccc2)C(=O)N1CCC2(OC(=O)NC2)CCC1
• Canonical SMILES: O=C1NCC2(O1)CCCN(CC2)C(=O)c1n[nH]c(=O)c2c1cccc2
• InChI: InChI=1S/C17H18N4O4/c22-14-12-5-2-1-4-11(12)13(19-20-14)15(23)21-8-3-6-17(7-9-21)10-18-16(24)25-17/h1-2,4-5H,3,6-10H2,(H,18,24)(H,20,22)
• InChIKey: KQEIWYRKYLZIIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(4-oxo-3,4-dihydrophthalazine-1-carbonyl)-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC Traditional name: 8-(4-oxo-3H-phthalazine-1-carbonyl)-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• Synonyms: 8-[(4-oxo-3,4-dihydrophthalazin-1-yl)carbonyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 0.3538075
• Log P: 0.35395974
• Molar Refractivity: 88.4212 cm^3
• Polarizability: 33.312798 Å^3
• Polar Surface Area: 100.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 10.80257
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.35395777

供应商提供(Chembridge)

• Log P: 0.28
• LOG S: -3.25
• Polar Surface Area: 104.39 Å^2
• Rotatable Bonds: 1
• H Acceptors: 5
• H Donor: 2