6,7-dimethoxy-3-{[(5s,7s)-5,7-dimethyl-6-phenyl-1,3-diazatricyclo[3.3.1.13,7]decan-2-yl]amino}-1,3-dihydro-2-benzofuran-1-one

• ChemBase ID: 222560
• Molecular Formular: C26H31N3O4
• Molecular Mass: 449.54204
• Monoisotopic Mass: 449.23145649
• SMILES: C1(N2C[C@]3(C([C@](CN1C3)(C2)C)c1ccccc1)C)NC1OC(=O)c2c1ccc(c2OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1C(=O)OC2NC1N2C[C@@]3(CN1C[C@](C2)(C3c1ccccc1)C)C
• InChI: InChI=1S/C26H31N3O4/c1-25-12-28-14-26(2,21(25)16-8-6-5-7-9-16)15-29(13-25)24(28)27-22-17-10-11-18(31-3)20(32-4)19(17)23(30)33-22/h5-11,21-22,24,27H,12-15H2,1-4H3/t21?,22?,24?,25-,26+
• InChIKey: QIEMCEJKVWHTAZ-ZBYKETKTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-dimethoxy-3-{[(5s,7s)-5,7-dimethyl-6-phenyl-1,3-diazatricyclo[3.3.1.1^3,^7]decan-2-yl]amino}-1,3-dihydro-2-benzofuran-1-one
• IUPAC Traditional name: 6,7-dimethoxy-3-{[(1r,5R,7S)-5,7-dimethyl-6-phenyl-1,3-diazatricyclo[3.3.1.1^3,^7]decan-2-yl]amino}-3H-2-benzofuran-1-one

Database IDs

• PubChem SID: 164278470
• PubChem CID: 42649035

CALCULATED PROPERTIES

• Acid pKa: 15.727027
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 4.148193
• LogD (pH = 7.4): 4.1568513
• Log P: 4.156963
• Molar Refractivity: 124.8552 cm^3
• Polarizability: 49.375366 Å^3
• Polar Surface Area: 63.27 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds