(5S,6S,7R)-5-ethyl-2,2,7-trimethyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-ol

• ChemBase ID: 219502
• Molecular Formular: C13H24N2O
• Molecular Mass: 224.34246
• Monoisotopic Mass: 224.1888634
• SMILES: [C@]12([C@@H]([C@@]3(CN(C(N(C1)C3)(C)C)C2)CC)O)C
• Canonical SMILES: CC[C@]12CN3C[C@@]([C@@H]2O)(CN(C1)C3(C)C)C
• InChI: InChI=1S/C13H24N2O/c1-5-13-8-14-6-12(4,10(13)16)7-15(9-13)11(14,2)3/h10,16H,5-9H2,1-4H3/t10-,12-,13+/m0/s1
• InChIKey: KPSBBBGVKLNVPT-WCFLWFBJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5S,6S,7R)-5-ethyl-2,2,7-trimethyl-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-ol
• IUPAC Traditional name: (1R,5R,6S,7S)-5-ethyl-2,2,7-trimethyl-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-ol

Database IDs

• PubChem SID: 164275412
• PubChem CID: 16409404

CALCULATED PROPERTIES

• Acid pKa: 14.161674
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5419775
• LogD (pH = 7.4): 0.83092105
• Log P: 0.9781009
• Molar Refractivity: 65.5515 cm^3
• Polarizability: 26.161177 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