3-(6-chloropyridazin-3-yl)-3,9-diazaspiro[5.5]undecane

• ChemBase ID: 383251
• Molecular Formular: C13H19ClN4
• Molecular Mass: 266.76976
• Monoisotopic Mass: 266.12982431
• SMILES: N1(c2nnc(cc2)Cl)CCC2(CC1)CCNCC2
• Canonical SMILES: Clc1ccc(nn1)N1CCC2(CC1)CCNCC2
• InChI: InChI=1S/C13H19ClN4/c14-11-1-2-12(17-16-11)18-9-5-13(6-10-18)3-7-15-8-4-13/h1-2,15H,3-10H2
• InChIKey: UAHJKOMVYNQHSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.63112
• LogD (pH = 7.4): -1.1577332
• Log P: 1.6000148
• Molar Refractivity: 76.7685 cm^3
• Polarizability: 28.269495 Å^3
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.57
• LOG S: -1.48
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 1