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

• ChemBase ID: 751316
• Molecular Formular: C15H22N4O4
• Molecular Mass: 322.35958
• Monoisotopic Mass: 322.1641052
• SMILES: n1c(noc1CN1CCC2(C(C(=O)O)CC(=O)N2)CC1)C(C)C
• Canonical SMILES: O=C1CC(C2(N1)CCN(CC2)Cc1onc(n1)C(C)C)C(=O)O
• InChI: InChI=1S/C15H22N4O4/c1-9(2)13-16-12(23-18-13)8-19-5-3-15(4-6-19)10(14(21)22)7-11(20)17-15/h9-10H,3-8H2,1-2H3,(H,17,20)(H,21,22)
• InChIKey: UUGKFGSINQQDFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.697857
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.5537133
• LogD (pH = 7.4): -3.1107633
• Log P: -2.551054
• Molar Refractivity: 82.066 cm^3
• Polarizability: 31.221832 Å^3
• Polar Surface Area: 108.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -0.59
• LOG S: -2.36
• Polar Surface Area: 108.56 Å^2
• Rotatable Bonds: 4