7-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase ID: 629133
• Molecular Formular: C18H24N2O5
• Molecular Mass: 348.39356
• Monoisotopic Mass: 348.16852188
• SMILES: C1(=O)OC2(CN(Cc3c(cc4c(c3)OCCCO4)OC)CCC2)CN1
• Canonical SMILES: COc1cc2OCCCOc2cc1CN1CCCC2(C1)CNC(=O)O2
• InChI: InChI=1S/C18H24N2O5/c1-22-14-9-16-15(23-6-3-7-24-16)8-13(14)10-20-5-2-4-18(12-20)11-19-17(21)25-18/h8-9H,2-7,10-12H2,1H3,(H,19,21)
• InChIKey: ITPIQKOKFLWOGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC Traditional name: 7-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• Synonyms: 7-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.472805
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.62017936
• LogD (pH = 7.4): 0.93017906
• Log P: 1.1890258
• Molar Refractivity: 91.0357 cm^3
• Polarizability: 35.741116 Å^3
• Polar Surface Area: 69.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.85
• LOG S: -2.31
• Polar Surface Area: 69.26 Å^2
• Rotatable Bonds: 3