3-{6'-methyl-8'-oxo-4',8'-dihydro-3'H-spiro[cyclohexane-1,2'-pyrano[3,2-g]chromene]-7'-yl}-N-(pyridin-3-ylmethyl)propanamide

• ChemBase ID: 227636
• Molecular Formular: C27H30N2O4
• Molecular Mass: 446.5381
• Monoisotopic Mass: 446.22055745
• SMILES: c1(c(c2c(oc1=O)cc1OC3(CCc1c2)CCCCC3)C)CCC(=O)NCc1cnccc1
• Canonical SMILES: O=C(NCc1cccnc1)CCc1c(=O)oc2c(c1C)cc1c(c2)OC2(CC1)CCCCC2
• InChI: InChI=1S/C27H30N2O4/c1-18-21(7-8-25(30)29-17-19-6-5-13-28-16-19)26(31)32-24-15-23-20(14-22(18)24)9-12-27(33-23)10-3-2-4-11-27/h5-6,13-16H,2-4,7-12,17H2,1H3,(H,29,30)
• InChIKey: JOMGKYDSHVZWMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{6'-methyl-8'-oxo-4',8'-dihydro-3'H-spiro[cyclohexane-1,2'-pyrano[3,2-g]chromene]-7'-yl}-N-(pyridin-3-ylmethyl)propanamide
• IUPAC Traditional name: 3-{6'-methyl-8'-oxo-3',4'-dihydrospiro[cyclohexane-1,2'-pyrano[3,2-g]chromene]-7'-yl}-N-(pyridin-3-ylmethyl)propanamide

Database IDs

• PubChem SID: 164283546
• PubChem CID: 71754760

CALCULATED PROPERTIES

• Acid pKa: 14.82402
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.9480202
• LogD (pH = 7.4): 4.019546
• Log P: 4.02056
• Molar Refractivity: 125.5073 cm^3
• Polarizability: 48.67907 Å^3
• Polar Surface Area: 77.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds