8-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-1,3-dioxa-8-azaspiro[4.5]decan-2-one

• ChemBase ID: 832324
• Molecular Formular: C15H16ClNO5
• Molecular Mass: 325.74424
• Monoisotopic Mass: 325.0717003
• SMILES: C1(=O)OC2(CCN(Cc3c(cc4c(c3)OCO4)Cl)CC2)CO1
• Canonical SMILES: O=C1OCC2(O1)CCN(CC2)Cc1cc2OCOc2cc1Cl
• InChI: InChI=1S/C15H16ClNO5/c16-11-6-13-12(20-9-21-13)5-10(11)7-17-3-1-15(2-4-17)8-19-14(18)22-15/h5-6H,1-4,7-9H2
• InChIKey: IUJBZMCERTVGSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-1,3-dioxa-8-azaspiro[4.5]decan-2-one
• IUPAC Traditional name: 8-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-1,3-dioxa-8-azaspiro[4.5]decan-2-one
• Synonyms: 8-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1,3-dioxa-8-azaspiro[4.5]decan-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.37986064
• LogD (pH = 7.4): 1.3941958
• Log P: 2.2726407
• Molar Refractivity: 77.5924 cm^3
• Polarizability: 31.036663 Å^3
• Polar Surface Area: 57.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.07
• LOG S: -2.33
• Polar Surface Area: 57.23 Å^2
• Rotatable Bonds: 2