4'-(furan-2-yl)-10'-methoxy-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: 192522
• Molecular Formular: C21H24N2O4
• Molecular Mass: 368.42626
• Monoisotopic Mass: 368.17360726
• SMILES: N12C3(Oc4c(C2CC(=N1)c1occc1)cccc4OC)CC(OCC3)(C)C
• Canonical SMILES: COc1cccc2c1OC1(CCOC(C1)(C)C)N1C2CC(=N1)c1ccco1
• InChI: InChI=1S/C21H24N2O4/c1-20(2)13-21(9-11-26-20)23-16(12-15(22-23)17-8-5-10-25-17)14-6-4-7-18(24-3)19(14)27-21/h4-8,10,16H,9,11-13H2,1-3H3
• InChIKey: PGCHGQULJAVVAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4'-(furan-2-yl)-10'-methoxy-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'-(furan-2-yl)-10'-methoxy-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: 164248432
• PubChem CID: 3702264

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.2882454
• LogD (pH = 7.4): 3.2882528
• Log P: 3.2882528
• Molar Refractivity: 99.263 cm^3
• Polarizability: 39.057087 Å^3
• Polar Surface Area: 56.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds