2-({6-methylthieno[2,3-d]pyrimidin-4-yl}sulfanyl)-1-{2-oxa-7-azaspiro[4.5]decan-7-yl}ethan-1-one

• ChemBase ID: 580687
• Molecular Formular: C17H21N3O2S2
• Molecular Mass: 363.49754
• Monoisotopic Mass: 363.10751893
• SMILES: c12c(sc(c2)C)ncnc1SCC(=O)N1CC2(COCC2)CCC1
• Canonical SMILES: O=C(N1CCCC2(C1)COCC2)CSc1ncnc2c1cc(s2)C
• InChI: InChI=1S/C17H21N3O2S2/c1-12-7-13-15(18-11-19-16(13)24-12)23-8-14(21)20-5-2-3-17(9-20)4-6-22-10-17/h7,11H,2-6,8-10H2,1H3
• InChIKey: CIISTNJRZDWAKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({6-methylthieno[2,3-d]pyrimidin-4-yl}sulfanyl)-1-{2-oxa-7-azaspiro[4.5]decan-7-yl}ethan-1-one
• IUPAC Traditional name: 2-({6-methylthieno[2,3-d]pyrimidin-4-yl}sulfanyl)-1-{2-oxa-7-azaspiro[4.5]decan-7-yl}ethanone
• Synonyms: 7-{[(6-methylthieno[2,3-d]pyrimidin-4-yl)thio]acetyl}-2-oxa-7-azaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.78444
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.4509706
• LogD (pH = 7.4): 2.450979
• Log P: 2.450979
• Molar Refractivity: 97.7975 cm^3
• Polarizability: 37.763702 Å^3
• Polar Surface Area: 55.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.6
• LOG S: -4.05
• Polar Surface Area: 55.32 Å^2
• Rotatable Bonds: 3