(1S,5R)-6-(3,4-dimethoxybenzoyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane

• ChemBase ID: 193212
• Molecular Formular: C19H27NO3
• Molecular Mass: 317.42258
• Monoisotopic Mass: 317.19909373
• SMILES: N1(C(=O)c2cc(c(cc2)OC)OC)[C@H]2C[C@@](C1)(CC(C2)(C)C)C
• Canonical SMILES: COc1cc(ccc1OC)C(=O)N1C[C@@]2(C[C@H]1CC(C2)(C)C)C
• InChI: InChI=1S/C19H27NO3/c1-18(2)9-14-10-19(3,11-18)12-20(14)17(21)13-6-7-15(22-4)16(8-13)23-5/h6-8,14H,9-12H2,1-5H3/t14-,19-/m1/s1
• InChIKey: UEOBWABPEVGSNM-AUUYWEPGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-(3,4-dimethoxybenzoyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane
• IUPAC Traditional name: (1S,5R)-6-(3,4-dimethoxybenzoyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane

Database IDs

• PubChem SID: 164249122
• PubChem CID: 796353

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.167098
• LogD (pH = 7.4): 3.1671045
• Log P: 3.1671045
• Molar Refractivity: 90.4312 cm^3
• Polarizability: 35.153114 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds