2-{2-oxo-2-[2-(1,3-thiazol-2-yl)piperidin-1-yl]ethyl}-2-azaspiro[4.4]nonan-3-one

• ChemBase ID: 349968
• Molecular Formular: C18H25N3O2S
• Molecular Mass: 347.475
• Monoisotopic Mass: 347.16674806
• SMILES: N1(C(=O)CN2C(=O)CC3(C2)CCCC3)C(c2nccs2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1c1nccs1)CN1CC2(CC1=O)CCCC2
• InChI: InChI=1S/C18H25N3O2S/c22-15-11-18(6-2-3-7-18)13-20(15)12-16(23)21-9-4-1-5-14(21)17-19-8-10-24-17/h8,10,14H,1-7,9,11-13H2
• InChIKey: HNXJSORXDCJANM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-oxo-2-[2-(1,3-thiazol-2-yl)piperidin-1-yl]ethyl}-2-azaspiro[4.4]nonan-3-one
• IUPAC Traditional name: 2-{2-oxo-2-[2-(1,3-thiazol-2-yl)piperidin-1-yl]ethyl}-2-azaspiro[4.4]nonan-3-one
• Synonyms: 2-{2-oxo-2-[2-(1,3-thiazol-2-yl)piperidin-1-yl]ethyl}-2-azaspiro[4.4]nonan-3-one

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 0
• Log P: 2.39
• LOG S: -3.77

JChem

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 19.372904
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4494344
• LogD (pH = 7.4): 1.4495974
• Log P: 1.4495995
• Molar Refractivity: 92.1596 cm^3
• Polarizability: 35.994713 Å^3
• Polar Surface Area: 53.51 Å^2