7-[2-(6-oxo-3-phenyl-1,6-dihydropyridazin-1-yl)ethyl]-2-oxa-7-azaspiro[4.5]decan-8-one

• ChemBase ID: 865566
• Molecular Formular: C20H23N3O3
• Molecular Mass: 353.41492
• Monoisotopic Mass: 353.17394161
• SMILES: n1n(c(=O)ccc1c1ccccc1)CCN1C(=O)CCC2(C1)COCC2
• Canonical SMILES: O=C1CCC2(CN1CCn1nc(ccc1=O)c1ccccc1)COCC2
• InChI: InChI=1S/C20H23N3O3/c24-18-8-9-20(10-13-26-15-20)14-22(18)11-12-23-19(25)7-6-17(21-23)16-4-2-1-3-5-16/h1-7H,8-15H2
• InChIKey: DSVBIEQWJOZLOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[2-(6-oxo-3-phenyl-1,6-dihydropyridazin-1-yl)ethyl]-2-oxa-7-azaspiro[4.5]decan-8-one
• IUPAC Traditional name: 7-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]-2-oxa-7-azaspiro[4.5]decan-8-one
• Synonyms: 7-[2-(6-oxo-3-phenylpyridazin-1(6H)-yl)ethyl]-2-oxa-7-azaspiro[4.5]decan-8-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.132465
• LogD (pH = 7.4): 1.1324652
• Log P: 1.1324652
• Molar Refractivity: 99.0507 cm^3
• Polarizability: 37.516804 Å^3
• Polar Surface Area: 62.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.66
• LOG S: -3.45
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 4