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

• ChemBase ID: 222170
• Molecular Formular: C27H31N3O6
• Molecular Mass: 493.55154
• Monoisotopic Mass: 493.22128573
• SMILES: C1(N2C[C@]3(C([C@](CN1C3)(C2)C)c1cc2c(OCO2)cc1)C)NC1OC(=O)c2c1ccc(c2OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1C(=O)OC2NC1N2C[C@@]3(CN1C[C@](C2)(C3c1ccc2c(c1)OCO2)C)C
• InChI: InChI=1S/C27H31N3O6/c1-26-10-29-12-27(2,22(26)15-5-7-17-19(9-15)35-14-34-17)13-30(11-26)25(29)28-23-16-6-8-18(32-3)21(33-4)20(16)24(31)36-23/h5-9,22-23,25,28H,10-14H2,1-4H3/t22?,23?,25?,26-,27+
• InChIKey: RAJSWMOGCZCSQW-SORNCHDISA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278080
• PubChem CID: 42648966

CALCULATED PROPERTIES

• Acid pKa: 15.727027
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 3.7742808
• LogD (pH = 7.4): 3.7801213
• Log P: 3.7801962
• Molar Refractivity: 130.6221 cm^3
• Polarizability: 51.862217 Å^3
• Polar Surface Area: 81.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds