8-(5-methyl-1,3,4-thiadiazol-2-yl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase ID: 794391
• Molecular Formular: C12H16N4O3S
• Molecular Mass: 296.34544
• Monoisotopic Mass: 296.09431139
• SMILES: c1(sc(nn1)C)N1CCC2(C(C(=O)O)CC(=O)N2)CC1
• Canonical SMILES: O=C1CC(C2(N1)CCN(CC2)c1nnc(s1)C)C(=O)O
• InChI: InChI=1S/C12H16N4O3S/c1-7-14-15-11(20-7)16-4-2-12(3-5-16)8(10(18)19)6-9(17)13-12/h8H,2-6H2,1H3,(H,13,17)(H,18,19)
• InChIKey: UQVPMGZEPVXUFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(5-methyl-1,3,4-thiadiazol-2-yl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC Traditional name: 8-(5-methyl-1,3,4-thiadiazol-2-yl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• Synonyms: 8-(5-methyl-1,3,4-thiadiazol-2-yl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.039975
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.2497485
• LogD (pH = 7.4): -3.91362
• Log P: -0.7769015
• Molar Refractivity: 73.4282 cm^3
• Polarizability: 27.180904 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: -1.58
• LOG S: -1.32
• Polar Surface Area: 95.42 Å^2
• Rotatable Bonds: 2