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

• ChemBase ID: 851308
• Molecular Formular: C14H20N4O3S
• Molecular Mass: 324.3986
• Monoisotopic Mass: 324.12561152
• SMILES: c1(sc(nn1)CCC)N1CCC2(C(C(=O)O)CC(=O)N2)CC1
• Canonical SMILES: CCCc1nnc(s1)N1CCC2(CC1)NC(=O)CC2C(=O)O
• InChI: InChI=1S/C14H20N4O3S/c1-2-3-11-16-17-13(22-11)18-6-4-14(5-7-18)9(12(20)21)8-10(19)15-14/h9H,2-8H2,1H3,(H,15,19)(H,20,21)
• InChIKey: FGUPTLYPHYKXSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0279274
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.1158589
• LogD (pH = 7.4): -2.7754464
• Log P: 0.36820304
• Molar Refractivity: 82.6561 cm^3
• Polarizability: 30.817442 Å^3
• Polar Surface Area: 95.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.52
• LOG S: -2.43
• Polar Surface Area: 95.42 Å^2
• Rotatable Bonds: 4