8-[2-(2H-1,3-benzodioxol-5-yl)acetyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase ID: 559111
• Molecular Formular: C17H20N2O5
• Molecular Mass: 332.3511
• Monoisotopic Mass: 332.13722175
• SMILES: C1(=O)OC2(CCN(C(=O)Cc3cc4c(OCO4)cc3)CCC2)CN1
• Canonical SMILES: O=C1NCC2(O1)CCCN(CC2)C(=O)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C17H20N2O5/c20-15(9-12-2-3-13-14(8-12)23-11-22-13)19-6-1-4-17(5-7-19)10-18-16(21)24-17/h2-3,8H,1,4-7,9-11H2,(H,18,21)
• InChIKey: IVJWPATZVJWXRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[2-(2H-1,3-benzodioxol-5-yl)acetyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC Traditional name: 8-[2-(2H-1,3-benzodioxol-5-yl)acetyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• Synonyms: 8-(1,3-benzodioxol-5-ylacetyl)-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.859319
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.79355896
• LogD (pH = 7.4): 0.7935577
• Log P: 0.7935591
• Molar Refractivity: 83.7625 cm^3
• Polarizability: 32.939854 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: 1.7
• LOG S: -3.08
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 2