7-[2-(2H-1,3-benzodioxol-5-yl)acetyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase ID: 630721
• Molecular Formular: C16H18N2O5
• Molecular Mass: 318.32452
• Monoisotopic Mass: 318.12157169
• SMILES: N1(C(=O)Cc2cc3c(OCO3)cc2)CC2(OC(=O)NC2)CCC1
• Canonical SMILES: O=C1NCC2(O1)CCCN(C2)C(=O)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C16H18N2O5/c19-14(7-11-2-3-12-13(6-11)22-10-21-12)18-5-1-4-16(9-18)8-17-15(20)23-16/h2-3,6H,1,4-5,7-10H2,(H,17,20)
• InChIKey: QJWCGPORAHYWNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[2-(2H-1,3-benzodioxol-5-yl)acetyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC Traditional name: 7-[2-(2H-1,3-benzodioxol-5-yl)acetyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• Synonyms: 7-(1,3-benzodioxol-5-ylacetyl)-1-oxa-3,7-diazaspiro[4.5]decan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.603362
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.73359925
• LogD (pH = 7.4): 0.7335969
• Log P: 0.7335993
• Molar Refractivity: 78.8971 cm^3
• Polarizability: 31.112026 Å^3
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.44
• LOG S: -2.75
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 2