7-{2-[2-(pyridin-3-yl)-1,3-thiazol-4-yl]ethyl}-2-oxa-7-azaspiro[4.5]decan-8-one

• ChemBase ID: 395477
• Molecular Formular: C18H21N3O2S
• Molecular Mass: 343.44324
• Monoisotopic Mass: 343.13544793
• SMILES: c1(nc(cs1)CCN1C(=O)CCC2(C1)COCC2)c1cnccc1
• Canonical SMILES: O=C1CCC2(CN1CCc1csc(n1)c1cccnc1)COCC2
• InChI: InChI=1S/C18H21N3O2S/c22-16-3-5-18(6-9-23-13-18)12-21(16)8-4-15-11-24-17(20-15)14-2-1-7-19-10-14/h1-2,7,10-11H,3-6,8-9,12-13H2
• InChIKey: SJEIOLHRELIQNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-{2-[2-(pyridin-3-yl)-1,3-thiazol-4-yl]ethyl}-2-oxa-7-azaspiro[4.5]decan-8-one
• IUPAC Traditional name: 7-{2-[2-(pyridin-3-yl)-1,3-thiazol-4-yl]ethyl}-2-oxa-7-azaspiro[4.5]decan-8-one
• Synonyms: 7-[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethyl]-2-oxa-7-azaspiro[4.5]decan-8-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2172198
• LogD (pH = 7.4): 1.2291255
• Log P: 1.2292799
• Molar Refractivity: 102.3625 cm^3
• Polarizability: 36.35213 Å^3
• Polar Surface Area: 55.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.96
• LOG S: -3.54
• Polar Surface Area: 55.32 Å^2
• Rotatable Bonds: 4