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

• ChemBase ID: 192189
• Molecular Formular: C16H22N2OS
• Molecular Mass: 290.42368
• Monoisotopic Mass: 290.14528433
• SMILES: [C@]12(C(=O)C3(CN(C(N(C3)C2)c2sccc2)C1)CC)CC
• Canonical SMILES: CCC12CN3C[C@@](C2=O)(CN(C1)C3c1cccs1)CC
• InChI: InChI=1S/C16H22N2OS/c1-3-15-8-17-10-16(4-2,14(15)19)11-18(9-15)13(17)12-6-5-7-20-12/h5-7,13H,3-4,8-11H2,1-2H3/t13?,15-,16?
• InChIKey: QAYZGRLGRFRYJO-KUYDYKAGSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164248099
• PubChem CID: 709908

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7571747
• LogD (pH = 7.4): 3.6754086
• Log P: 3.71776
• Molar Refractivity: 81.1025 cm^3
• Polarizability: 32.01355 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds