2-{5-methyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carbonyl}-2,7-diazaspiro[4.5]decan-6-one

• ChemBase ID: 335398
• Molecular Formular: C16H18N4O3S
• Molecular Mass: 346.40412
• Monoisotopic Mass: 346.10996146
• SMILES: c12c(c(c(s1)C(=O)N1CC3(C(=O)NCCC3)CC1)C)c(=O)[nH]cn2
• Canonical SMILES: O=C1NCCCC21CCN(C2)C(=O)c1sc2c(c1C)c(=O)[nH]cn2
• InChI: InChI=1S/C16H18N4O3S/c1-9-10-12(21)18-8-19-13(10)24-11(9)14(22)20-6-4-16(7-20)3-2-5-17-15(16)23/h8H,2-7H2,1H3,(H,17,23)(H,18,19,21)
• InChIKey: BZONYDLODKQQMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5-methyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carbonyl}-2,7-diazaspiro[4.5]decan-6-one
• IUPAC Traditional name: 2-{5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl}-2,7-diazaspiro[4.5]decan-6-one
• Synonyms: 2-[(5-methyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-6-yl)carbonyl]-2,7-diazaspiro[4.5]decan-6-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.789001
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.3432202
• LogD (pH = 7.4): 0.34170103
• Log P: 0.34326592
• Molar Refractivity: 90.5784 cm^3
• Polarizability: 32.90404 Å^3
• Polar Surface Area: 90.87 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.95
• LOG S: -2.23
• Polar Surface Area: 95.16 Å^2
• Rotatable Bonds: 1