2-methyl-8-{thieno[2,3-d]pyrimidin-4-yl}-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase ID: 358949
• Molecular Formular: C16H20N4O2S
• Molecular Mass: 332.4206
• Monoisotopic Mass: 332.1306969
• SMILES: c1(c2c(ncn1)scc2)N1CCC2(CN(C(C(=O)O)C2)C)CC1
• Canonical SMILES: CN1CC2(CC1C(=O)O)CCN(CC2)c1ncnc2c1ccs2
• InChI: InChI=1S/C16H20N4O2S/c1-19-9-16(8-12(19)15(21)22)3-5-20(6-4-16)13-11-2-7-23-14(11)18-10-17-13/h2,7,10,12H,3-6,8-9H2,1H3,(H,21,22)
• InChIKey: MLJWYXOQZOMDJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-8-{thieno[2,3-d]pyrimidin-4-yl}-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC Traditional name: 2-methyl-8-{thieno[2,3-d]pyrimidin-4-yl}-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• Synonyms: 2-methyl-8-thieno[2,3-d]pyrimidin-4-yl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.1135131
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.67198336
• LogD (pH = 7.4): -0.65399075
• Log P: -0.65401
• Molar Refractivity: 89.5226 cm^3
• Polarizability: 34.21809 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.2
• LOG S: -4.72
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 2