8-[(3,5-difluorophenyl)methyl]-3-[2-(4-ethylpiperazin-1-yl)ethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase ID: 646560
• Molecular Formular: C22H32F2N4O2
• Molecular Mass: 422.5118864
• Monoisotopic Mass: 422.24933272
• SMILES: C1(=O)N(CC2(O1)CCN(Cc1cc(cc(c1)F)F)CC2)CCN1CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)CCN1CC2(OC1=O)CCN(CC2)Cc1cc(F)cc(c1)F
• InChI: InChI=1S/C22H32F2N4O2/c1-2-25-7-9-26(10-8-25)11-12-28-17-22(30-21(28)29)3-5-27(6-4-22)16-18-13-19(23)15-20(24)14-18/h13-15H,2-12,16-17H2,1H3
• InChIKey: LWRNCJDRUWXWCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[(3,5-difluorophenyl)methyl]-3-[2-(4-ethylpiperazin-1-yl)ethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC Traditional name: 8-[(3,5-difluorophenyl)methyl]-3-[2-(4-ethylpiperazin-1-yl)ethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• Synonyms: 8-(3,5-difluorobenzyl)-3-[2-(4-ethylpiperazin-1-yl)ethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.6035104
• LogD (pH = 7.4): 0.68518215
• Log P: 2.047854
• Molar Refractivity: 113.1178 cm^3
• Polarizability: 43.441723 Å^3
• Polar Surface Area: 39.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.15
• LOG S: -3.11
• Polar Surface Area: 39.26 Å^2
• Rotatable Bonds: 6