(5s,7s)-5-ethyl-7-methyl-2-(pyridin-3-yl)-1,3-diazatricyclo[3.3.1.13,7]decan-6-ol

• ChemBase ID: 222747
• Molecular Formular: C16H23N3O
• Molecular Mass: 273.37332
• Monoisotopic Mass: 273.18411237
• SMILES: [C@]12(C([C@@]3(CN(C(N(C1)C3)c1cnccc1)C2)CC)O)C
• Canonical SMILES: CC[C@]12CN3C[C@@](C2O)(CN(C1)C3c1cccnc1)C
• InChI: InChI=1S/C16H23N3O/c1-3-16-10-18-8-15(2,14(16)20)9-19(11-16)13(18)12-5-4-6-17-7-12/h4-7,13-14,20H,3,8-11H2,1-2H3/t13?,14?,15-,16+
• InChIKey: WNBUMQMWQOQQSD-STONLHKKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278657
• PubChem CID: 42649074

CALCULATED PROPERTIES

• Acid pKa: 14.161666
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8241724
• LogD (pH = 7.4): 1.2149282
• Log P: 1.2230831
• Molar Refractivity: 78.0712 cm^3
• Polarizability: 31.168356 Å^3
• Polar Surface Area: 39.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds