3,5-dimethyl-6-(3-oxo-3-{1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl}propyl)-7H-furo[3,2-g]chromen-7-one

• ChemBase ID: 219693
• Molecular Formular: C26H31NO4
• Molecular Mass: 421.52864
• Monoisotopic Mass: 421.22530848
• SMILES: N1(C2CC(C1)(CC(C2)(C)C)C)C(=O)CCc1c(c2c(oc1=O)cc1c(c2)c(co1)C)C
• Canonical SMILES: O=C(N1CC2(CC1CC(C2)(C)C)C)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1C
• InChI: InChI=1S/C26H31NO4/c1-15-12-30-21-9-22-20(8-19(15)21)16(2)18(24(29)31-22)6-7-23(28)27-14-26(5)11-17(27)10-25(3,4)13-26/h8-9,12,17H,6-7,10-11,13-14H2,1-5H3
• InChIKey: XCLMNFANGATWRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethyl-6-(3-oxo-3-{1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl}propyl)-7H-furo[3,2-g]chromen-7-one
• IUPAC Traditional name: 3,5-dimethyl-6-(3-oxo-3-{1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl}propyl)furo[3,2-g]chromen-7-one

Database IDs

• PubChem SID: 164275603
• PubChem CID: 16409585

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.5713506
• LogD (pH = 7.4): 4.5713634
• Log P: 4.5713634
• Molar Refractivity: 119.128 cm^3
• Polarizability: 47.370037 Å^3
• Polar Surface Area: 59.75 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds