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

• ChemBase ID: 208210
• Molecular Formular: C19H28N2O
• Molecular Mass: 300.43842
• Monoisotopic Mass: 300.22016353
• SMILES: [C@]12(C([C@@]3(CN(C(N(C3)C1)c1cc(ccc1)C)C2)CC)O)CC
• Canonical SMILES: CC[C@]12CN3C[C@@](C2O)(CN(C1)C3c1cccc(c1)C)CC
• InChI: InChI=1S/C19H28N2O/c1-4-18-10-20-12-19(5-2,17(18)22)13-21(11-18)16(20)15-8-6-7-14(3)9-15/h6-9,16-17,22H,4-5,10-13H2,1-3H3/t16?,17?,18-,19+
• InChIKey: WQTWNXZOUXCFOX-YHFFBGSDSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164264120
• PubChem CID: 1783051

CALCULATED PROPERTIES

• Acid pKa: 14.153653
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2804317
• LogD (pH = 7.4): 3.337015
• Log P: 3.3987455
• Molar Refractivity: 89.8703 cm^3
• Polarizability: 35.694218 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