3-(2-{2-oxa-7-azaspiro[4.5]decan-7-yl}-2-oxoethyl)-3H,4H-thieno[3,2-d]pyrimidin-4-one

• ChemBase ID: 353087
• Molecular Formular: C16H19N3O3S
• Molecular Mass: 333.40536
• Monoisotopic Mass: 333.11471248
• SMILES: c12c(=O)n(cnc1ccs2)CC(=O)N1CC2(COCC2)CCC1
• Canonical SMILES: O=C(N1CCCC2(C1)COCC2)Cn1cnc2c(c1=O)scc2
• InChI: InChI=1S/C16H19N3O3S/c20-13(18-5-1-3-16(9-18)4-6-22-10-16)8-19-11-17-12-2-7-23-14(12)15(19)21/h2,7,11H,1,3-6,8-10H2
• InChIKey: TYWDYMGDZNCQBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-{2-oxa-7-azaspiro[4.5]decan-7-yl}-2-oxoethyl)-3H,4H-thieno[3,2-d]pyrimidin-4-one
• IUPAC Traditional name: 3-(2-{2-oxa-7-azaspiro[4.5]decan-7-yl}-2-oxoethyl)thieno[3,2-d]pyrimidin-4-one
• Synonyms: 3-[2-(2-oxa-7-azaspiro[4.5]dec-7-yl)-2-oxoethyl]thieno[3,2-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.23195
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.4617922
• LogD (pH = 7.4): 0.46185353
• Log P: 0.46185434
• Molar Refractivity: 88.1922 cm^3
• Polarizability: 32.610794 Å^3
• Polar Surface Area: 62.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.43
• LOG S: -2.21
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 2