(3S)-3-bromo-1,7,7-trimethyl-4-(4-methylpiperidine-1-carbonyl)bicyclo[2.2.1]heptan-2-one

• ChemBase ID: 193403
• Molecular Formular: C17H26BrNO2
• Molecular Mass: 356.29784
• Monoisotopic Mass: 355.11469108
• SMILES: C12(C(C(C(=O)[C@H]1Br)(CC2)C)(C)C)C(=O)N1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)C(=O)C12CCC(C2(C)C)(C(=O)[C@H]1Br)C
• InChI: InChI=1S/C17H26BrNO2/c1-11-5-9-19(10-6-11)14(21)17-8-7-16(4,15(17,2)3)13(20)12(17)18/h11-12H,5-10H2,1-4H3/t12-,16?,17?/m1/s1
• InChIKey: BWDCQGOQXIOZPI-AXOLYNHLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-bromo-1,7,7-trimethyl-4-(4-methylpiperidine-1-carbonyl)bicyclo[2.2.1]heptan-2-one
• IUPAC Traditional name: (3S)-3-bromo-1,7,7-trimethyl-4-(4-methylpiperidine-1-carbonyl)bicyclo[2.2.1]heptan-2-one

Database IDs

• PubChem SID: 164249313
• PubChem CID: 16398085

CALCULATED PROPERTIES

• Acid pKa: 16.084911
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.6474452
• LogD (pH = 7.4): 3.6474488
• Log P: 3.6474488
• Molar Refractivity: 86.3632 cm^3
• Polarizability: 33.832546 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Rotamers
• Classification: Derivatives & analogs of Natural Compounds