8-{6-carboxy-5-methylthieno[2,3-d]pyrimidin-4-yl}-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase ID: 443994
• Molecular Formular: C17H20N4O4S
• Molecular Mass: 376.4301
• Monoisotopic Mass: 376.12052614
• SMILES: c12c(c(sc1ncnc2N1CCC2(CC(NC2)C(=O)O)CC1)C(=O)O)C
• Canonical SMILES: OC(=O)C1NCC2(C1)CCN(CC2)c1ncnc2c1c(C)c(s2)C(=O)O
• InChI: InChI=1S/C17H20N4O4S/c1-9-11-13(19-8-20-14(11)26-12(9)16(24)25)21-4-2-17(3-5-21)6-10(15(22)23)18-7-17/h8,10,18H,2-7H2,1H3,(H,22,23)(H,24,25)
• InChIKey: HPFUJGQTOBLTFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-{6-carboxy-5-methylthieno[2,3-d]pyrimidin-4-yl}-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC Traditional name: 8-{6-carboxy-5-methylthieno[2,3-d]pyrimidin-4-yl}-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• Synonyms: 8-(6-carboxy-5-methylthieno[2,3-d]pyrimidin-4-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.1820645
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): -2.7235596
• LogD (pH = 7.4): -3.9133995
• Log P: -1.0236367
• Molar Refractivity: 96.3094 cm^3
• Polarizability: 36.574738 Å^3
• Polar Surface Area: 115.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 3
• Log P: 0.87
• LOG S: -4.76
• Polar Surface Area: 115.65 Å^2
• Rotatable Bonds: 3