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

• ChemBase ID: 208615
• Molecular Formular: C18H28N2OS
• Molecular Mass: 320.49272
• Monoisotopic Mass: 320.19223453
• SMILES: [C@]12(C([C@@]3(CN(C(N(C3)C1)c1sccc1)C2)CCC)O)CCC
• Canonical SMILES: CCC[C@]12CN3C[C@@](C2O)(CN(C1)C3c1cccs1)CCC
• InChI: InChI=1S/C18H28N2OS/c1-3-7-17-10-19-12-18(8-4-2,16(17)21)13-20(11-17)15(19)14-6-5-9-22-14/h5-6,9,15-16,21H,3-4,7-8,10-13H2,1-2H3/t15?,16?,17-,18+
• InChIKey: ZAVUXPPCDWQFIE-OWCVQMPJSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164264525
• PubChem CID: 1784809

CALCULATED PROPERTIES

• Acid pKa: 14.152728
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7233486
• LogD (pH = 7.4): 3.6446452
• Log P: 3.687343
• Molar Refractivity: 90.921 cm^3
• Polarizability: 36.243862 Å^3
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds