(5s,7s)-2-(5-bromo-2-hydroxyphenyl)-5,7-bis(propan-2-yl)-1,3-diazatricyclo[3.3.1.13,7]decan-6-one

• ChemBase ID: 187230
• Molecular Formular: C20H27BrN2O2
• Molecular Mass: 407.34458
• Monoisotopic Mass: 406.12559011
• SMILES: [C@]12(C(=O)[C@@]3(CN(C(N(C3)C1)c1c(ccc(c1)Br)O)C2)C(C)C)C(C)C
• Canonical SMILES: CC([C@]12CN3C[C@@](C2=O)(CN(C1)C3c1cc(Br)ccc1O)C(C)C)C
• InChI: InChI=1S/C20H27BrN2O2/c1-12(2)19-8-22-10-20(13(3)4,18(19)25)11-23(9-19)17(22)15-7-14(21)5-6-16(15)24/h5-7,12-13,17,24H,8-11H2,1-4H3/t17?,19-,20+
• InChIKey: XOAWCMBYCSAJIM-CTXDPNEZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5s,7s)-2-(5-bromo-2-hydroxyphenyl)-5,7-bis(propan-2-yl)-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-one
• IUPAC Traditional name: (1r,5R,7S)-2-(5-bromo-2-hydroxyphenyl)-5,7-diisopropyl-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-one

Database IDs

• PubChem SID: 164243140
• PubChem CID: 1352506

CALCULATED PROPERTIES

• Acid pKa: 7.641694
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.176652
• LogD (pH = 7.4): 4.608331
• Log P: 4.6904655
• Molar Refractivity: 102.9135 cm^3
• Polarizability: 40.36289 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds