4'-(2H-1,3-benzodioxol-5-yl)-12'-bromo-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: 192604
• Molecular Formular: C23H23BrN2O4
• Molecular Mass: 471.34372
• Monoisotopic Mass: 470.08411923
• SMILES: N12C3(Oc4c(C2CC(=N1)c1cc2c(OCO2)cc1)cc(cc4)Br)CC(OCC3)(C)C
• Canonical SMILES: Brc1ccc2c(c1)C1CC(=NN1C1(O2)CCOC(C1)(C)C)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H23BrN2O4/c1-22(2)12-23(7-8-29-22)26-18(16-10-15(24)4-6-19(16)30-23)11-17(25-26)14-3-5-20-21(9-14)28-13-27-20/h3-6,9-10,18H,7-8,11-13H2,1-2H3
• InChIKey: IDCGBUCRKSCJJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4'-(2H-1,3-benzodioxol-5-yl)-12'-bromo-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)-12'-bromo-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: 164248514
• PubChem CID: 3841277

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.7773623
• LogD (pH = 7.4): 4.77766
• Log P: 4.7776637
• Molar Refractivity: 113.7986 cm^3
• Polarizability: 44.90105 Å^3
• Polar Surface Area: 52.52 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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