3-{7-[(2-fluoro-5-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decane-2-carbonyl}pyridin-1-ium-1-olate

• ChemBase ID: 531622
• Molecular Formular: C22H26FN3O3
• Molecular Mass: 399.4585432
• Monoisotopic Mass: 399.19581993
• SMILES: N1(C(=O)c2c[n+]([O-])ccc2)CC2(CN(Cc3c(ccc(c3)OC)F)CCC2)CC1
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC2(C1)CCN(C2)C(=O)c1ccc[n+](c1)[O-])F
• InChI: InChI=1S/C22H26FN3O3/c1-29-19-5-6-20(23)18(12-19)13-24-9-3-7-22(15-24)8-11-25(16-22)21(27)17-4-2-10-26(28)14-17/h2,4-6,10,12,14H,3,7-9,11,13,15-16H2,1H3
• InChIKey: GLELZTAYEFDHQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{7-[(2-fluoro-5-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decane-2-carbonyl}pyridin-1-ium-1-olate
• IUPAC Traditional name: 3-{7-[(2-fluoro-5-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decane-2-carbonyl}pyridin-1-ium-1-olate
• Synonyms: 7-(2-fluoro-5-methoxybenzyl)-2-[(1-oxido-3-pyridinyl)carbonyl]-2,7-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.0739098
• LogD (pH = 7.4): 0.61355454
• Log P: 1.050695
• Molar Refractivity: 110.159 cm^3
• Polarizability: 41.164124 Å^3
• Polar Surface Area: 59.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.63
• LOG S: -3.5
• Polar Surface Area: 59.72 Å^2
• Rotatable Bonds: 3