1-{7-[(2,3-difluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}ethan-1-one

• ChemBase ID: 482568
• Molecular Formular: C17H22F2N2O
• Molecular Mass: 308.3661864
• Monoisotopic Mass: 308.17001977
• SMILES: N1(C(=O)C)CC2(CN(Cc3c(c(F)ccc3)F)CCC2)CC1
• Canonical SMILES: CC(=O)N1CCC2(C1)CCCN(C2)Cc1cccc(c1F)F
• InChI: InChI=1S/C17H22F2N2O/c1-13(22)21-9-7-17(12-21)6-3-8-20(11-17)10-14-4-2-5-15(18)16(14)19/h2,4-5H,3,6-12H2,1H3
• InChIKey: NQHFELXHWVCLGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{7-[(2,3-difluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}ethan-1-one
• IUPAC Traditional name: 1-{7-[(2,3-difluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}ethanone
• Synonyms: 2-acetyl-7-(2,3-difluorobenzyl)-2,7-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.07248032
• LogD (pH = 7.4): 1.6698952
• Log P: 1.9747231
• Molar Refractivity: 82.0863 cm^3
• Polarizability: 31.209236 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.0
• LOG S: -1.77
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 2