8-[(3-methylthiophen-2-yl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase ID: 666952
• Molecular Formular: C15H20N2O3S
• Molecular Mass: 308.3959
• Monoisotopic Mass: 308.11946351
• SMILES: C12(C(C(=O)O)CC(=O)N1)CCN(Cc1c(ccs1)C)CC2
• Canonical SMILES: O=C1CC(C2(N1)CCN(CC2)Cc1sccc1C)C(=O)O
• InChI: InChI=1S/C15H20N2O3S/c1-10-2-7-21-12(10)9-17-5-3-15(4-6-17)11(14(19)20)8-13(18)16-15/h2,7,11H,3-6,8-9H2,1H3,(H,16,18)(H,19,20)
• InChIKey: XLBWVWFSUNTBBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[(3-methylthiophen-2-yl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC Traditional name: 8-[(3-methylthiophen-2-yl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• Synonyms: 8-[(3-methyl-2-thienyl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.2167144
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.8436104
• LogD (pH = 7.4): -1.8351451
• Log P: -1.8297012
• Molar Refractivity: 80.2282 cm^3
• Polarizability: 31.000904 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.4
• LOG S: -1.79
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 3