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

• ChemBase ID: 726415
• Molecular Formular: C13H18N4O3S
• Molecular Mass: 310.37202
• Monoisotopic Mass: 310.10996146
• SMILES: c1(sc(nn1)CC)N1CCC2(C(C(=O)O)CC(=O)N2)CC1
• Canonical SMILES: CCc1nnc(s1)N1CCC2(CC1)NC(=O)CC2C(=O)O
• InChI: InChI=1S/C13H18N4O3S/c1-2-10-15-16-12(21-10)17-5-3-13(4-6-17)8(11(19)20)7-9(18)14-13/h8H,2-7H2,1H3,(H,14,18)(H,19,20)
• InChIKey: MZQMMABBRIWBML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0299582
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.5585285
• LogD (pH = 7.4): -3.2188473
• Log P: -0.07636561
• Molar Refractivity: 78.0551 cm^3
• Polarizability: 28.997828 Å^3
• Polar Surface Area: 95.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.05
• LOG S: -1.88
• Polar Surface Area: 95.42 Å^2
• Rotatable Bonds: 3