2-(2-{5-methoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-2-oxoethyl)-1,2-dihydrophthalazin-1-one

• ChemBase ID: 460294
• Molecular Formular: C20H25N3O4
• Molecular Mass: 371.4302
• Monoisotopic Mass: 371.1845063
• SMILES: n1(c(=O)c2c(cn1)cccc2)CC(=O)N1CCC2(CC1)OCCCC2OC
• Canonical SMILES: COC1CCCOC21CCN(CC2)C(=O)Cn1ncc2c(c1=O)cccc2
• InChI: InChI=1S/C20H25N3O4/c1-26-17-7-4-12-27-20(17)8-10-22(11-9-20)18(24)14-23-19(25)16-6-3-2-5-15(16)13-21-23/h2-3,5-6,13,17H,4,7-12,14H2,1H3
• InChIKey: FOWZCZYXNNZIMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{5-methoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-2-oxoethyl)-1,2-dihydrophthalazin-1-one
• IUPAC Traditional name: 2-(2-{5-methoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-2-oxoethyl)phthalazin-1-one
• Synonyms: 2-[2-(5-methoxy-1-oxa-9-azaspiro[5.5]undec-9-yl)-2-oxoethyl]phthalazin-1(2H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.613131
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.6355016
• LogD (pH = 7.4): 0.6355017
• Log P: 0.6355017
• Molar Refractivity: 101.3942 cm^3
• Polarizability: 38.264812 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.13
• LOG S: -2.87
• Polar Surface Area: 73.66 Å^2
• Rotatable Bonds: 3