4'-(2H-1,3-benzodioxol-5-yl)-6,6-dimethyl-8'-oxa-5',6'-diazaspiro[oxane-4,7'-tricyclo[7.4.0.02,6]tridecane]-1'(9'),4',10',12'-tetraene

• ChemBase ID: 191324
• Molecular Formular: C23H24N2O4
• Molecular Mass: 392.44766
• Monoisotopic Mass: 392.17360726
• SMILES: N12C3(Oc4c(C2CC(=N1)c1cc2c(OCO2)cc1)cccc4)CC(OCC3)(C)C
• Canonical SMILES: CC1(C)OCCC2(C1)Oc1ccccc1C1N2N=C(C1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H24N2O4/c1-22(2)13-23(9-10-28-22)25-18(16-5-3-4-6-19(16)29-23)12-17(24-25)15-7-8-20-21(11-15)27-14-26-20/h3-8,11,18H,9-10,12-14H2,1-2H3
• InChIKey: HJQCHALHGHGKKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4'-(2H-1,3-benzodioxol-5-yl)-6,6-dimethyl-8'-oxa-5',6'-diazaspiro[oxane-4,7'-tricyclo[7.4.0.0^2,^6]tridecane]-1'(9'),4',10',12'-tetraene
• IUPAC Traditional name: 4'-(2H-1,3-benzodioxol-5-yl)-6,6-dimethyl-8'-oxa-5',6'-diazaspiro[oxane-4,7'-tricyclo[7.4.0.0^2,^6]tridecane]-1'(9'),4',10',12'-tetraene

Database IDs

• PubChem SID: 164247234
• PubChem CID: 4203948

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.0081525
• LogD (pH = 7.4): 4.0089016
• Log P: 4.008911
• Molar Refractivity: 106.1758 cm^3
• Polarizability: 42.12258 Å^3
• Polar Surface Area: 52.52 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Meso/dl (3:1)
• Classification: Derivatives & analogs of Natural Compounds