2-(2H-1,3-benzodioxol-5-yl)-1-{1-oxa-8-azaspiro[4.5]decan-8-yl}ethan-1-one

• ChemBase ID: 606227
• Molecular Formular: C17H21NO4
• Molecular Mass: 303.35294
• Monoisotopic Mass: 303.14705816
• SMILES: N1(C(=O)Cc2cc3c(OCO3)cc2)CCC2(OCCC2)CC1
• Canonical SMILES: O=C(N1CCC2(CC1)CCCO2)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C17H21NO4/c19-16(11-13-2-3-14-15(10-13)21-12-20-14)18-7-5-17(6-8-18)4-1-9-22-17/h2-3,10H,1,4-9,11-12H2
• InChIKey: OTVNFVFHJDNOCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,3-benzodioxol-5-yl)-1-{1-oxa-8-azaspiro[4.5]decan-8-yl}ethan-1-one
• IUPAC Traditional name: 2-(2H-1,3-benzodioxol-5-yl)-1-{1-oxa-8-azaspiro[4.5]decan-8-yl}ethanone
• Synonyms: 8-(1,3-benzodioxol-5-ylacetyl)-1-oxa-8-azaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1653893
• LogD (pH = 7.4): 1.1653894
• Log P: 1.1653894
• Molar Refractivity: 80.6542 cm^3
• Polarizability: 31.670853 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.92
• LOG S: -3.05
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 2