7-[(2-fluoro-5-methoxyphenyl)methyl]-2-(oxan-4-yl)-2,7-diazaspiro[4.5]decane

• ChemBase ID: 682208
• Molecular Formular: C21H31FN2O2
• Molecular Mass: 362.4814432
• Monoisotopic Mass: 362.23695646
• SMILES: N1(CC2(CN(Cc3c(ccc(c3)OC)F)CCC2)CC1)C1CCOCC1
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC2(C1)CCN(C2)C1CCOCC1)F
• InChI: InChI=1S/C21H31FN2O2/c1-25-19-3-4-20(22)17(13-19)14-23-9-2-7-21(15-23)8-10-24(16-21)18-5-11-26-12-6-18/h3-4,13,18H,2,5-12,14-16H2,1H3
• InChIKey: YMFNZKFVQIDAFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(2-fluoro-5-methoxyphenyl)methyl]-2-(oxan-4-yl)-2,7-diazaspiro[4.5]decane
• IUPAC Traditional name: 7-[(2-fluoro-5-methoxyphenyl)methyl]-2-(oxan-4-yl)-2,7-diazaspiro[4.5]decane
• Synonyms: 7-(2-fluoro-5-methoxybenzyl)-2-(tetrahydro-2H-pyran-4-yl)-2,7-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.1002393
• LogD (pH = 7.4): -0.53090024
• Log P: 2.4086416
• Molar Refractivity: 102.5374 cm^3
• Polarizability: 39.834198 Å^3
• Polar Surface Area: 24.94 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: 2.64
• LOG S: -1.5
• Polar Surface Area: 24.94 Å^2
• Rotatable Bonds: 3