(5R,7S)-5,7-diethyl-2-(propan-2-yl)-1,3-diazatricyclo[3.3.1.13,7]decan-6-ol

• ChemBase ID: 218873
• Molecular Formular: C15H28N2O
• Molecular Mass: 252.39562
• Monoisotopic Mass: 252.22016353
• SMILES: [C@]12([C@@H]([C@@]3(CN(C(N(C1)C3)C(C)C)C2)CC)O)CC
• Canonical SMILES: CC[C@]12CN3C[C@@]([C@H]2O)(CN(C1)C3C(C)C)CC
• InChI: InChI=1S/C15H28N2O/c1-5-14-7-16-9-15(6-2,13(14)18)10-17(8-14)12(16)11(3)4/h11-13,18H,5-10H2,1-4H3/t12?,13-,14-,15+
• InChIKey: BTZILEOKWJEKCX-JYFWYKGASA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164274783
• PubChem CID: 16408817

CALCULATED PROPERTIES

• Acid pKa: 14.153713
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.3418009
• LogD (pH = 7.4): 1.9688036
• Log P: 2.2908034
• Molar Refractivity: 74.0159 cm^3
• Polarizability: 29.848906 Å^3
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds