8-{2-methylthieno[2,3-d]pyrimidin-4-yl}-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase ID: 731381
• Molecular Formular: C16H18N4O3S
• Molecular Mass: 346.40412
• Monoisotopic Mass: 346.10996146
• SMILES: c1(c2c(nc(n1)C)scc2)N1CCC2(C(C(=O)O)CC(=O)N2)CC1
• Canonical SMILES: O=C1CC(C2(N1)CCN(CC2)c1nc(C)nc2c1ccs2)C(=O)O
• InChI: InChI=1S/C16H18N4O3S/c1-9-17-13(10-2-7-24-14(10)18-9)20-5-3-16(4-6-20)11(15(22)23)8-12(21)19-16/h2,7,11H,3-6,8H2,1H3,(H,19,21)(H,22,23)
• InChIKey: CSPKUGYVHORHAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-{2-methylthieno[2,3-d]pyrimidin-4-yl}-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC Traditional name: 8-{2-methylthieno[2,3-d]pyrimidin-4-yl}-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• Synonyms: 8-(2-methylthieno[2,3-d]pyrimidin-4-yl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7831411
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.37077048
• LogD (pH = 7.4): -1.8811038
• Log P: -0.18622744
• Molar Refractivity: 89.0779 cm^3
• Polarizability: 33.88577 Å^3
• Polar Surface Area: 95.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.08
• LOG S: -2.97
• Polar Surface Area: 95.42 Å^2
• Rotatable Bonds: 2