4-bromo-2-[(5r,7r)-5,7-dimethyl-1,3-diazatricyclo[3.3.1.13,7]decan-2-yl]phenol

• ChemBase ID: 186318
• Molecular Formular: C16H21BrN2O
• Molecular Mass: 337.25474
• Monoisotopic Mass: 336.0837253
• SMILES: C1(c2c(ccc(c2)Br)O)N2C[C@]3(CN1C[C@@](C2)(C3)C)C
• Canonical SMILES: C[C@]12CN3C[C@@](C2)(CN(C1)C3c1cc(Br)ccc1O)C
• InChI: InChI=1S/C16H21BrN2O/c1-15-6-16(2)9-18(7-15)14(19(8-15)10-16)12-5-11(17)3-4-13(12)20/h3-5,14,20H,6-10H2,1-2H3/t14?,15-,16+
• InChIKey: AQYGNZYOSKRYSB-MQVJKMGUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-[(5r,7r)-5,7-dimethyl-1,3-diazatricyclo[3.3.1.1^3,^7]decan-2-yl]phenol
• IUPAC Traditional name: 4-bromo-2-[(1r,5R,7S)-5,7-dimethyl-1,3-diazatricyclo[3.3.1.1^3,^7]decan-2-yl]phenol

Database IDs

• PubChem SID: 164242228
• PubChem CID: 750266

CALCULATED PROPERTIES

• Acid pKa: 7.621825
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1842055
• LogD (pH = 7.4): 3.3196077
• Log P: 3.5362778
• Molar Refractivity: 83.8693 cm^3
• Polarizability: 32.91966 Å^3
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds