7-[(2,2-difluoro-2H-1,3-benzodioxol-5-yl)methyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase ID: 600007
• Molecular Formular: C15H16F2N2O4
• Molecular Mass: 326.2953464
• Monoisotopic Mass: 326.10781344
• SMILES: C1(Oc2c(O1)ccc(c2)CN1CC2(OC(=O)NC2)CCC1)(F)F
• Canonical SMILES: O=C1NCC2(O1)CCCN(C2)Cc1ccc2c(c1)OC(O2)(F)F
• InChI: InChI=1S/C15H16F2N2O4/c16-15(17)21-11-3-2-10(6-12(11)22-15)7-19-5-1-4-14(9-19)8-18-13(20)23-14/h2-3,6H,1,4-5,7-9H2,(H,18,20)
• InChIKey: WBFHNMBAPHPHRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(2,2-difluoro-2H-1,3-benzodioxol-5-yl)methyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC Traditional name: 7-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• Synonyms: 7-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.526015
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5481617
• LogD (pH = 7.4): 2.270162
• Log P: 2.7895827
• Molar Refractivity: 72.5865 cm^3
• Polarizability: 29.138283 Å^3
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.05
• LOG S: -3.18
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 2