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

• ChemBase ID: 193493
• Molecular Formular: C16H22N2O
• Molecular Mass: 258.35868
• Monoisotopic Mass: 258.17321333
• SMILES: N12C(N3C[C@@](C2)(C[C@@](C1)(C3)C)C)c1ccc(cc1)O
• Canonical SMILES: C[C@]12CN3C[C@@](C2)(CN(C1)C3c1ccc(cc1)O)C
• InChI: InChI=1S/C16H22N2O/c1-15-7-16(2)10-17(8-15)14(18(9-15)11-16)12-3-5-13(19)6-4-12/h3-6,14,19H,7-11H2,1-2H3/t14?,15-,16+
• InChIKey: BZIKERUGOYPXJT-MQVJKMGUSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164249403
• PubChem CID: 826298

CALCULATED PROPERTIES

• Acid pKa: 9.468929
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9106625
• LogD (pH = 7.4): 2.7312243
• Log P: 2.7675252
• Molar Refractivity: 76.2465 cm^3
• Polarizability: 30.221111 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