3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-{2-oxa-7-azaspiro[4.5]decan-7-yl}propan-1-one

• ChemBase ID: 579847
• Molecular Formular: C19H25NO4S
• Molecular Mass: 363.4711
• Monoisotopic Mass: 363.15042929
• SMILES: N1(C(=O)CCSc2cc3c(OCCO3)cc2)CC2(COCC2)CCC1
• Canonical SMILES: O=C(N1CCCC2(C1)COCC2)CCSc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C19H25NO4S/c21-18(20-7-1-5-19(13-20)6-8-22-14-19)4-11-25-15-2-3-16-17(12-15)24-10-9-23-16/h2-3,12H,1,4-11,13-14H2
• InChIKey: PHVWUKAYTJIOHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-{2-oxa-7-azaspiro[4.5]decan-7-yl}propan-1-one
• IUPAC Traditional name: 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-{2-oxa-7-azaspiro[4.5]decan-7-yl}propan-1-one
• Synonyms: 7-[3-(2,3-dihydro-1,4-benzodioxin-6-ylthio)propanoyl]-2-oxa-7-azaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8483851
• LogD (pH = 7.4): 1.8483853
• Log P: 1.8483853
• Molar Refractivity: 98.0291 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: 2.91
• LOG S: -4.56
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 4