7-[(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-2,7-diazaspiro[4.5]decane

• ChemBase ID: 663400
• Molecular Formular: C17H24N2O3
• Molecular Mass: 304.38406
• Monoisotopic Mass: 304.17869264
• SMILES: c1(c(cc2c(c1)OCO2)OC)CN1CC2(CNCC2)CCC1
• Canonical SMILES: COc1cc2OCOc2cc1CN1CCCC2(C1)CNCC2
• InChI: InChI=1S/C17H24N2O3/c1-20-14-8-16-15(21-12-22-16)7-13(14)9-19-6-2-3-17(11-19)4-5-18-10-17/h7-8,18H,2-6,9-12H2,1H3
• InChIKey: SSCNTSKPLREFRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-2,7-diazaspiro[4.5]decane
• IUPAC Traditional name: 7-[(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-2,7-diazaspiro[4.5]decane
• Synonyms: 7-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-2,7-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.8415241
• LogD (pH = 7.4): -1.6637316
• Log P: 1.5449392
• Molar Refractivity: 84.3177 cm^3
• Polarizability: 33.474445 Å^3
• Polar Surface Area: 42.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.89
• LOG S: -2.03
• Polar Surface Area: 42.96 Å^2
• Rotatable Bonds: 3