[(1R,9R)-4-[4-(dimethylamino)phenyl]-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-propylcarbamate

• ChemBase ID: 182433
• Molecular Formular: C24H36N2O3
• Molecular Mass: 400.55424
• Monoisotopic Mass: 400.27259302
• SMILES: [C@]12([C@H](C(C(=CC1C)C)C(OC2)c1ccc(N(C)C)cc1)C)COC(=O)NCCC
• Canonical SMILES: CCCNC(=O)OC[C@]12COC(C([C@@H]2C)C(=CC1C)C)c1ccc(cc1)N(C)C
• InChI: InChI=1S/C24H36N2O3/c1-7-12-25-23(27)29-15-24-14-28-22(19-8-10-20(11-9-19)26(5)6)21(18(24)4)16(2)13-17(24)3/h8-11,13,17-18,21-22H,7,12,14-15H2,1-6H3,(H,25,27)/t17?,18-,21?,22?,24-/m1/s1
• InChIKey: VIRYKNHSXXWHME-WUGWLXGYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1R,9R)-4-[4-(dimethylamino)phenyl]-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-propylcarbamate
• IUPAC Traditional name: [(1R,9R)-4-[4-(dimethylamino)phenyl]-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-propylcarbamate

Database IDs

• PubChem SID: 164238343
• PubChem CID: 16395444

CALCULATED PROPERTIES

• Acid pKa: 15.939577
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.2654576
• LogD (pH = 7.4): 4.34024
• Log P: 4.341282
• Molar Refractivity: 118.274 cm^3
• Polarizability: 45.504623 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds