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

• ChemBase ID: 451652
• Molecular Formular: C19H26F2N2O2
• Molecular Mass: 352.4187464
• Monoisotopic Mass: 352.19623452
• SMILES: N1(C(=O)CCOC)CC2(CN(Cc3c(c(F)ccc3)F)CCC2)CC1
• Canonical SMILES: COCCC(=O)N1CCC2(C1)CCCN(C2)Cc1cccc(c1F)F
• InChI: InChI=1S/C19H26F2N2O2/c1-25-11-6-17(24)23-10-8-19(14-23)7-3-9-22(13-19)12-15-4-2-5-16(20)18(15)21/h2,4-5H,3,6-14H2,1H3
• InChIKey: BXUNZFLCQMKXAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.13537154
• LogD (pH = 7.4): 1.7327864
• Log P: 2.0376143
• Molar Refractivity: 93.2391 cm^3
• Polarizability: 35.60075 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.53
• LOG S: -2.04
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 4