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

• ChemBase ID: 207854
• Molecular Formular: C17H25N3O
• Molecular Mass: 287.3999
• Monoisotopic Mass: 287.19976244
• SMILES: [C@]12(C([C@@]3(CN(C(N(C3)C1)c1ncccc1)C2)CC)O)CC
• Canonical SMILES: CC[C@]12CN3C[C@@](C2O)(CN(C1)C3c1ccccn1)CC
• InChI: InChI=1S/C17H25N3O/c1-3-16-9-19-11-17(4-2,15(16)21)12-20(10-16)14(19)13-7-5-6-8-18-13/h5-8,14-15,21H,3-4,9-12H2,1-2H3/t14?,15?,16-,17+
• InChIKey: XPBCVPMLIGKIEV-UCUFBTAOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263764
• PubChem CID: 1781553

CALCULATED PROPERTIES

• Acid pKa: 14.153649
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6741908
• LogD (pH = 7.4): 1.8223499
• Log P: 1.824608
• Molar Refractivity: 82.3185 cm^3
• Polarizability: 33.013153 Å^3
• Polar Surface Area: 39.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds