(5s,7s)-2-(4-bromophenyl)-5,7-diethyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one

• ChemBase ID: 187491
• Molecular Formular: C18H23BrN2O
• Molecular Mass: 363.29202
• Monoisotopic Mass: 362.09937537
• SMILES: [C@]12(C(=O)[C@@]3(CN(C(N(C1)C3)c1ccc(cc1)Br)C2)CC)CC
• Canonical SMILES: CC[C@]12CN3C[C@@](C2=O)(CN(C1)C3c1ccc(cc1)Br)CC
• InChI: InChI=1S/C18H23BrN2O/c1-3-17-9-20-11-18(4-2,16(17)22)12-21(10-17)15(20)13-5-7-14(19)8-6-13/h5-8,15H,3-4,9-12H2,1-2H3/t15?,17-,18+
• InChIKey: XTQCAOHWHNKKHC-ZNXRZULTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5s,7s)-2-(4-bromophenyl)-5,7-diethyl-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-one
• IUPAC Traditional name: (1r,5R,7S)-2-(4-bromophenyl)-5,7-diethyl-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-one

Database IDs

• PubChem SID: 164243401
• PubChem CID: 1352437

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.4612126
• LogD (pH = 7.4): 4.572019
• Log P: 4.5736313
• Molar Refractivity: 91.8354 cm^3
• Polarizability: 36.057037 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds