5'-methyl-4'-oxo-4-azaspiro[bicyclo[2.2.2]octane-2,2'-[1,4λ4]oxathiolan]-4-ium-4-olate

• ChemBase ID: 163881
• Molecular Formular: C10H17NO3S
• Molecular Mass: 231.31188
• Monoisotopic Mass: 231.09291441
• SMILES: C1CC2CC[N+]1(CC12OC(S(=O)C1)C)[O-]
• Canonical SMILES: O=S1CC2(OC1C)C[N+]1([O-])CCC2CC1
• InChI: InChI=1S/C10H17NO3S/c1-8-14-10(7-15(8)13)6-11(12)4-2-9(10)3-5-11/h8-9H,2-7H2,1H3
• InChIKey: UKBQVJGBDCDHNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5'-methyl-4'-oxo-4-azaspiro[bicyclo[2.2.2]octane-2,2'-[1,4λ^4]oxathiolan]-4-ium-4-olate
• IUPAC Traditional name: 5'-methyl-4'-oxo-4-azaspiro[bicyclo[2.2.2]octane-2,2'-[1,4λ^4]oxathiolan]-4-ium-4-olate
• Synonyms: (2'R,3R,3'S)-rel-2'-Methylspiro[1-azabicyclo[2.2.2]octane-3,5'-oxathiolane] 1,3'-Dioxide; Cevimeline N,S-dioxide

Database IDs

• PubChem SID: 162258016
• PubChem CID: 71314590

CALCULATED PROPERTIES

• Acid pKa: 17.113325
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.7318542
• LogD (pH = 7.4): -1.7318274
• Log P: -1.731827
• Molar Refractivity: 59.4491 cm^3
• Polarizability: 22.996452 Å^3
• Polar Surface Area: 53.18 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - C283520

Cevimeline derivative.