9-(6-chloropyridazin-3-yl)-3-oxa-9-azaspiro[5.5]undecane

• ChemBase ID: 409216
• Molecular Formular: C13H18ClN3O
• Molecular Mass: 267.75452
• Monoisotopic Mass: 267.11383989
• SMILES: N1(c2nnc(cc2)Cl)CCC2(CC1)CCOCC2
• Canonical SMILES: Clc1ccc(nn1)N1CCC2(CC1)CCOCC2
• InChI: InChI=1S/C13H18ClN3O/c14-11-1-2-12(16-15-11)17-7-3-13(4-8-17)5-9-18-10-6-13/h1-2H,3-10H2
• InChIKey: KEEQWBBBXGGESK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(6-chloropyridazin-3-yl)-3-oxa-9-azaspiro[5.5]undecane
• IUPAC Traditional name: 9-(6-chloropyridazin-3-yl)-3-oxa-9-azaspiro[5.5]undecane
• Synonyms: 9-(6-chloropyridazin-3-yl)-3-oxa-9-azaspiro[5.5]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.9172516
• LogD (pH = 7.4): 1.9174403
• Log P: 1.9174427
• Molar Refractivity: 75.0876 cm^3
• Polarizability: 27.456236 Å^3
• Polar Surface Area: 38.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.53
• LOG S: -2.46
• Polar Surface Area: 38.25 Å^2
• Rotatable Bonds: 1