2-methyl-4-{1-oxa-8-azaspiro[4.5]decane-8-carbonyl}-1,2-dihydrophthalazin-1-one

• ChemBase ID: 702703
• Molecular Formular: C18H21N3O3
• Molecular Mass: 327.37764
• Monoisotopic Mass: 327.15829155
• SMILES: c1(nn(c(=O)c2c1cccc2)C)C(=O)N1CCC2(OCCC2)CC1
• Canonical SMILES: O=C(c1nn(C)c(=O)c2c1cccc2)N1CCC2(CC1)CCCO2
• InChI: InChI=1S/C18H21N3O3/c1-20-16(22)14-6-3-2-5-13(14)15(19-20)17(23)21-10-8-18(9-11-21)7-4-12-24-18/h2-3,5-6H,4,7-12H2,1H3
• InChIKey: IQBKURJXYLKZPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-{1-oxa-8-azaspiro[4.5]decane-8-carbonyl}-1,2-dihydrophthalazin-1-one
• IUPAC Traditional name: 2-methyl-4-{1-oxa-8-azaspiro[4.5]decane-8-carbonyl}phthalazin-1-one
• Synonyms: 2-methyl-4-(1-oxa-8-azaspiro[4.5]dec-8-ylcarbonyl)-1(2H)-phthalazinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.94946605
• LogD (pH = 7.4): 0.9494661
• Log P: 0.9494661
• Molar Refractivity: 90.2096 cm^3
• Polarizability: 33.86928 Å^3
• Polar Surface Area: 62.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.26
• LOG S: -3.12
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 1