1-[(4-fluoro-3-methoxyphenyl)methyl]-8-(6-methylpyridazin-3-yl)-1,8-diazaspiro[4.5]decane

• ChemBase ID: 370759
• Molecular Formular: C21H27FN4O
• Molecular Mass: 370.4636832
• Monoisotopic Mass: 370.21688972
• SMILES: N1(C2(CCN(c3nnc(cc3)C)CC2)CCC1)Cc1cc(c(cc1)F)OC
• Canonical SMILES: COc1cc(ccc1F)CN1CCCC21CCN(CC2)c1ccc(nn1)C
• InChI: InChI=1S/C21H27FN4O/c1-16-4-7-20(24-23-16)25-12-9-21(10-13-25)8-3-11-26(21)15-17-5-6-18(22)19(14-17)27-2/h4-7,14H,3,8-13,15H2,1-2H3
• InChIKey: HLNVUNBYIIKGFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-fluoro-3-methoxyphenyl)methyl]-8-(6-methylpyridazin-3-yl)-1,8-diazaspiro[4.5]decane
• IUPAC Traditional name: 1-[(4-fluoro-3-methoxyphenyl)methyl]-8-(6-methylpyridazin-3-yl)-1,8-diazaspiro[4.5]decane
• Synonyms: 1-(4-fluoro-3-methoxybenzyl)-8-(6-methyl-3-pyridazinyl)-1,8-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.3568974
• LogD (pH = 7.4): 1.3780814
• Log P: 2.6755512
• Molar Refractivity: 107.2719 cm^3
• Polarizability: 39.854984 Å^3
• Polar Surface Area: 41.49 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: 2.58
• LOG S: -3.1
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 4