3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-{6-oxa-9-azaspiro[4.5]decan-9-yl}propan-1-one

• ChemBase ID: 501197
• Molecular Formular: C19H25NO4S
• Molecular Mass: 363.4711
• Monoisotopic Mass: 363.15042929
• SMILES: N1(C(=O)CCSc2cc3c(OCCO3)cc2)CC2(OCC1)CCCC2
• Canonical SMILES: O=C(N1CCOC2(C1)CCCC2)CCSc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C19H25NO4S/c21-18(20-8-9-24-19(14-20)6-1-2-7-19)5-12-25-15-3-4-16-17(13-15)23-11-10-22-16/h3-4,13H,1-2,5-12,14H2
• InChIKey: ZDOWNSQUOADQAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-{6-oxa-9-azaspiro[4.5]decan-9-yl}propan-1-one
• IUPAC Traditional name: 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-{6-oxa-9-azaspiro[4.5]decan-9-yl}propan-1-one
• Synonyms: 9-[3-(2,3-dihydro-1,4-benzodioxin-6-ylthio)propanoyl]-6-oxa-9-azaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.426193
• LogD (pH = 7.4): 2.4261932
• Log P: 2.4261932
• Molar Refractivity: 97.6004 cm^3
• Polarizability: 38.39611 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.49
• LOG S: -4.83
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 4