6',6'-dimethyl-hexahydrospiro[[1,3]thiazolo[3,2-a]piperazine-8,4'-oxane]-3-one

• ChemBase ID: 189476
• Molecular Formular: C12H20N2O2S
• Molecular Mass: 256.3644
• Monoisotopic Mass: 256.12454889
• SMILES: N12C(C3(CC(OCC3)(C)C)NCC2)SCC1=O
• Canonical SMILES: O=C1CSC2N1CCNC12CCOC(C1)(C)C
• InChI: InChI=1S/C12H20N2O2S/c1-11(2)8-12(3-6-16-11)10-14(5-4-13-12)9(15)7-17-10/h10,13H,3-8H2,1-2H3
• InChIKey: CEZNQEDIPGJTON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6',6'-dimethyl-hexahydrospiro[[1,3]thiazolo[3,2-a]piperazine-8,4'-oxane]-3-one
• IUPAC Traditional name: 6',6'-dimethyl-tetrahydro-2H-spiro[[1,3]thiazolo[3,2-a]piperazine-8,4'-oxane]-3-one

Database IDs

• PubChem SID: 164245386
• PubChem CID: 644776

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.240987
• LogD (pH = 7.4): -0.57619023
• Log P: -0.15686914
• Molar Refractivity: 67.9266 cm^3
• Polarizability: 27.159527 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds