4'-(3,4-dimethoxyphenyl)-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: 191519
• Molecular Formular: C24H28N2O4
• Molecular Mass: 408.49012
• Monoisotopic Mass: 408.20490739
• SMILES: N12C3(Oc4c(C2CC(=N1)c1cc(c(cc1)OC)OC)cccc4)CC(OCC3)(C)C
• Canonical SMILES: COc1cc(ccc1OC)C1=NN2C(C1)c1ccccc1OC12CCOC(C1)(C)C
• InChI: InChI=1S/C24H28N2O4/c1-23(2)15-24(11-12-29-23)26-19(17-7-5-6-8-20(17)30-24)14-18(25-26)16-9-10-21(27-3)22(13-16)28-4/h5-10,13,19H,11-12,14-15H2,1-4H3
• InChIKey: LWRLBQILWIOHKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4'-(3,4-dimethoxyphenyl)-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'-(3,4-dimethoxyphenyl)-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: 164247429
• PubChem CID: 3799699

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.069243
• LogD (pH = 7.4): 4.070321
• Log P: 4.070335
• Molar Refractivity: 113.3353 cm^3
• Polarizability: 44.692364 Å^3
• Polar Surface Area: 52.52 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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