7-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

• ChemBase ID: 569983
• Molecular Formular: C15H18N4O2S
• Molecular Mass: 318.39402
• Monoisotopic Mass: 318.11504684
• SMILES: c12c(sc(c2C)C)ncnc1N1CC2(OC(=O)N(C2)C)CC1
• Canonical SMILES: O=C1OC2(CN1C)CCN(C2)c1ncnc2c1c(C)c(s2)C
• InChI: InChI=1S/C15H18N4O2S/c1-9-10(2)22-13-11(9)12(16-8-17-13)19-5-4-15(7-19)6-18(3)14(20)21-15/h8H,4-7H2,1-3H3
• InChIKey: JDILUKLTLHMIEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• IUPAC Traditional name: 7-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• Synonyms: 7-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7084653
• LogD (pH = 7.4): 2.7201307
• Log P: 2.7202816
• Molar Refractivity: 85.2557 cm^3
• Polarizability: 32.091602 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.62
• LOG S: -2.9
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 1