7-{thieno[3,2-d]pyrimidin-4-yl}-2,7-diazaspiro[4.4]nonane-1,3-dione

• ChemBase ID: 487665
• Molecular Formular: C13H12N4O2S
• Molecular Mass: 288.32498
• Monoisotopic Mass: 288.06809664
• SMILES: C12(C(=O)NC(=O)C1)CN(c1c3sccc3ncn1)CC2
• Canonical SMILES: O=C1NC(=O)C2(C1)CCN(C2)c1ncnc2c1scc2
• InChI: InChI=1S/C13H12N4O2S/c18-9-5-13(12(19)16-9)2-3-17(6-13)11-10-8(1-4-20-10)14-7-15-11/h1,4,7H,2-3,5-6H2,(H,16,18,19)
• InChIKey: UAQCGSAFFXXAGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-{thieno[3,2-d]pyrimidin-4-yl}-2,7-diazaspiro[4.4]nonane-1,3-dione
• IUPAC Traditional name: 7-{thieno[3,2-d]pyrimidin-4-yl}-2,7-diazaspiro[4.4]nonane-1,3-dione
• Synonyms: 7-thieno[3,2-d]pyrimidin-4-yl-2,7-diazaspiro[4.4]nonane-1,3-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.110269
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.87659866
• LogD (pH = 7.4): 0.8829855
• Log P: 0.883914
• Molar Refractivity: 73.5712 cm^3
• Polarizability: 28.611359 Å^3
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.11
• LOG S: -2.33
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 1