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

• ChemBase ID: 555504
• Molecular Formular: C14H22N4
• Molecular Mass: 246.35128
• Monoisotopic Mass: 246.18444672
• SMILES: N1(c2nnc(cc2)C)CCC2(CC1)CCNCC2
• Canonical SMILES: Cc1ccc(nn1)N1CCC2(CC1)CCNCC2
• InChI: InChI=1S/C14H22N4/c1-12-2-3-13(17-16-12)18-10-6-14(7-11-18)4-8-15-9-5-14/h2-3,15H,4-11H2,1H3
• InChIKey: DHZSYHONIMMCDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.3575926
• LogD (pH = 7.4): -1.851025
• Log P: 0.9071631
• Molar Refractivity: 75.4939 cm^3
• Polarizability: 28.09015 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: 1.03
• LOG S: -0.87
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 1