2-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decane

• ChemBase ID: 670218
• Molecular Formular: C16H22ClFN2O
• Molecular Mass: 312.8100832
• Monoisotopic Mass: 312.14046923
• SMILES: c1(c(c(ccc1Cl)OC)F)CN1CC2(CC1)CNCCC2
• Canonical SMILES: COc1ccc(c(c1F)CN1CCC2(C1)CCCNC2)Cl
• InChI: InChI=1S/C16H22ClFN2O/c1-21-14-4-3-13(17)12(15(14)18)9-20-8-6-16(11-20)5-2-7-19-10-16/h3-4,19H,2,5-11H2,1H3
• InChIKey: YIDXNITVSKXVQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decane
• IUPAC Traditional name: 2-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decane
• Synonyms: 2-(6-chloro-2-fluoro-3-methoxybenzyl)-2,7-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2325256
• LogD (pH = 7.4): -0.106289655
• Log P: 2.6684523
• Molar Refractivity: 83.572 cm^3
• Polarizability: 32.547997 Å^3
• Polar Surface Area: 24.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.44
• LOG S: -2.56
• Polar Surface Area: 24.5 Å^2
• Rotatable Bonds: 3