(5s,7s)-2-(3-bromophenyl)-5,7-dimethyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one

• ChemBase ID: 185644
• Molecular Formular: C16H19BrN2O
• Molecular Mass: 335.23886
• Monoisotopic Mass: 334.06807524
• SMILES: [C@@]12(C(=O)[C@@]3(CN(C(N(C3)C2)c2cc(Br)ccc2)C1)C)C
• Canonical SMILES: Brc1cccc(c1)C1N2C[C@]3(CN1C[C@@](C2)(C3=O)C)C
• InChI: InChI=1S/C16H19BrN2O/c1-15-7-18-9-16(2,14(15)20)10-19(8-15)13(18)11-4-3-5-12(17)6-11/h3-6,13H,7-10H2,1-2H3/t13?,15-,16+
• InChIKey: HMPDTICANIIRFK-VHRNVKJDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5s,7s)-2-(3-bromophenyl)-5,7-dimethyl-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-one
• IUPAC Traditional name: (5s,7s)-2-(3-bromophenyl)-5,7-dimethyl-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-one

Database IDs

• PubChem SID: 164241554
• PubChem CID: 824183

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.6229932
• LogD (pH = 7.4): 3.6836631
• Log P: 3.684494
• Molar Refractivity: 82.6334 cm^3
• Polarizability: 32.394657 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds