4-{7-[(2,3-difluorophenyl)methyl]-2,7-diazaspiro[4.5]decane-2-carbonyl}pyridin-1-ium-1-olate

• ChemBase ID: 324203
• Molecular Formular: C21H23F2N3O2
• Molecular Mass: 387.4230264
• Monoisotopic Mass: 387.17583343
• SMILES: N1(C(=O)c2cc[n+]([O-])cc2)CC2(CN(Cc3c(c(F)ccc3)F)CCC2)CC1
• Canonical SMILES: [O-][n+]1ccc(cc1)C(=O)N1CCC2(C1)CCCN(C2)Cc1cccc(c1F)F
• InChI: InChI=1S/C21H23F2N3O2/c22-18-4-1-3-17(19(18)23)13-24-9-2-7-21(14-24)8-12-25(15-21)20(27)16-5-10-26(28)11-6-16/h1,3-6,10-11H,2,7-9,12-15H2
• InChIKey: NZHSBZHGLUSYEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{7-[(2,3-difluorophenyl)methyl]-2,7-diazaspiro[4.5]decane-2-carbonyl}pyridin-1-ium-1-olate
• IUPAC Traditional name: 4-{7-[(2,3-difluorophenyl)methyl]-2,7-diazaspiro[4.5]decane-2-carbonyl}pyridin-1-ium-1-olate
• Synonyms: 7-(2,3-difluorobenzyl)-2-(1-oxidoisonicotinoyl)-2,7-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.5439799
• LogD (pH = 7.4): 1.0499929
• Log P: 1.3510681
• Molar Refractivity: 103.9122 cm^3
• Polarizability: 38.342083 Å^3
• Polar Surface Area: 50.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.64
• LOG S: -3.94
• Polar Surface Area: 50.49 Å^2
• Rotatable Bonds: 3