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

• ChemBase ID: 429373
• Molecular Formular: C14H20N4O4S
• Molecular Mass: 340.398
• Monoisotopic Mass: 340.12052614
• SMILES: C12(C(C(=O)O)CC(=O)N1)CCN(Cc1nc(no1)CSC)CC2
• Canonical SMILES: CSCc1noc(n1)CN1CCC2(CC1)NC(=O)CC2C(=O)O
• InChI: InChI=1S/C14H20N4O4S/c1-23-8-10-15-12(22-17-10)7-18-4-2-14(3-5-18)9(13(20)21)6-11(19)16-14/h9H,2-8H2,1H3,(H,16,19)(H,20,21)
• InChIKey: HBUXUQQJBOVNPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6820426
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.0987937
• LogD (pH = 7.4): -3.7784452
• Log P: -3.086751
• Molar Refractivity: 85.3448 cm^3
• Polarizability: 32.53702 Å^3
• Polar Surface Area: 108.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -0.83
• LOG S: -2.28
• Polar Surface Area: 108.56 Å^2
• Rotatable Bonds: 5