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

• ChemBase ID: 210636
• Molecular Formular: C16H24N2OS
• Molecular Mass: 292.43956
• Monoisotopic Mass: 292.1609344
• SMILES: [C@]12(C([C@@]3(CN(C(N(C3)C1)c1sccc1)C2)CC)O)CC
• Canonical SMILES: CC[C@]12CN3C[C@@](C2O)(CN(C1)C3c1cccs1)CC
• InChI: InChI=1S/C16H24N2OS/c1-3-15-8-17-10-16(4-2,14(15)19)11-18(9-15)13(17)12-6-5-7-20-12/h5-7,13-14,19H,3-4,8-11H2,1-2H3/t13?,14?,15-,16+
• InChIKey: LQFFRLLNZQIVEL-STONLHKKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164266546
• PubChem CID: 1793663

CALCULATED PROPERTIES

• Acid pKa: 14.153651
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8801795
• LogD (pH = 7.4): 2.7601075
• Log P: 2.7982056
• Molar Refractivity: 81.719 cm^3
• Polarizability: 32.560013 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