hexahydro-2H-spiro[[1,3]thiazolo[3,2-a][1,4]diazepine-9,1'-cyclohexane]-3-one

• ChemBase ID: 185388
• Molecular Formular: C12H20N2OS
• Molecular Mass: 240.365
• Monoisotopic Mass: 240.12963427
• SMILES: N12C(SCC1=O)C1(NCCC2)CCCCC1
• Canonical SMILES: O=C1CSC2N1CCCNC12CCCCC1
• InChI: InChI=1S/C12H20N2OS/c15-10-9-16-11-12(5-2-1-3-6-12)13-7-4-8-14(10)11/h11,13H,1-9H2
• InChIKey: ABQNNGKKDURJLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hexahydro-2H-spiro[[1,3]thiazolo[3,2-a][1,4]diazepine-9,1'-cyclohexane]-3-one
• IUPAC Traditional name: hexahydrospiro[[1,3]thiazolo[3,2-a][1,4]diazepine-9,1'-cyclohexane]-3-one

Database IDs

• PubChem SID: 164241298
• PubChem CID: 4361539

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.8481292
• LogD (pH = 7.4): -0.22414415
• Log P: 1.0440233
• Molar Refractivity: 66.2737 cm^3
• Polarizability: 26.45208 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Conformers
• Classification: Derivatives & analogs of Natural Compounds