(2S)-2-ethyl-8-methyl-1-thia-4,8-diazaspiro[4.5]decan-3-one

• ChemBase ID: 168678
• Molecular Formular: C10H18N2OS
• Molecular Mass: 214.32772
• Monoisotopic Mass: 214.11398421
• SMILES: N1(CCC2(CC1)S[C@H](C(=O)N2)CC)C
• Canonical SMILES: CC[C@@H]1SC2(NC1=O)CCN(CC2)C
• InChI: InChI=1S/C10H18N2OS/c1-3-8-9(13)11-10(14-8)4-6-12(2)7-5-10/h8H,3-7H2,1-2H3,(H,11,13)/t8-/m0/s1
• InChIKey: PHOZOHFUXHPOCK-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-ethyl-8-methyl-1-thia-4,8-diazaspiro[4.5]decan-3-one
• IUPAC Traditional name: (2S)-2-ethyl-8-methyl-1-thia-4,8-diazaspiro[4.5]decan-3-one
• Synonyms: AF 267B; (2S)-2-Ethyl-8-methyl-1-thia-4,8-diazaspiro[4,5]decan-3-one

Database IDs

• CAS Number: 503431-81-0
• PubChem SID: 162262810
• PubChem CID: 10013505

CALCULATED PROPERTIES

• Acid pKa: 11.845564
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.404
• LogD (pH = 7.4): 0.3636983
• Log P: 1.363301
• Molar Refractivity: 58.8382 cm^3
• Polarizability: 23.499588 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Chloroform; Ethyl Acetate; Methanol
• Apperance: Off-White to Pale Yellow Solid
• Melting Point: 120-122°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - E925120

A M1 muscarinic agonist designed as an innovative therapy for Alzheimer’s disease.

REFERENCES

• Wanibuchi, F., et al.: Eur. J. Pharmacol., 187, 476 (1990)
• Court, J.A., et al.: Pharmacol. Ther., 52, 423 (1990)
• Ladner, C.J., et al.: J. Neuropathol. Exp. Neurol., 57, 719 (1990)