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

• ChemBase ID: 191814
• Molecular Formular: C21H24N2O3S
• Molecular Mass: 384.49186
• Monoisotopic Mass: 384.15076364
• SMILES: N12C3(Oc4c(C2CC(=N1)c1sccc1)cccc4OC)CC(OCC3)(C)C
• Canonical SMILES: COc1cccc2c1OC1(CCOC(C1)(C)C)N1C2CC(=N1)c1cccs1
• InChI: InChI=1S/C21H24N2O3S/c1-20(2)13-21(9-10-25-20)23-16(12-15(22-23)18-8-5-11-27-18)14-6-4-7-17(24-3)19(14)26-21/h4-8,11,16H,9-10,12-13H2,1-3H3
• InChIKey: GEGZPNAYWBGVQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10'-methoxy-6,6-dimethyl-4'-(thiophen-2-yl)-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: 10'-methoxy-6,6-dimethyl-4'-(thiophen-2-yl)-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: 164247724
• PubChem CID: 3708635

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.1408024
• LogD (pH = 7.4): 4.140887
• Log P: 4.1408877
• Molar Refractivity: 103.762 cm^3
• Polarizability: 40.84458 Å^3
• Polar Surface Area: 43.29 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds