4-[5-({3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl}methyl)-1,2,4-oxadiazol-3-yl]benzoic acid

• ChemBase ID: 573825
• Molecular Formular: C18H20N4O5
• Molecular Mass: 372.3752
• Monoisotopic Mass: 372.14336976
• SMILES: n1c(noc1CN1CCC2(OC(=O)N(C2)C)CC1)c1ccc(C(=O)O)cc1
• Canonical SMILES: O=C1OC2(CN1C)CCN(CC2)Cc1onc(n1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C18H20N4O5/c1-21-11-18(26-17(21)25)6-8-22(9-7-18)10-14-19-15(20-27-14)12-2-4-13(5-3-12)16(23)24/h2-5H,6-11H2,1H3,(H,23,24)
• InChIKey: JOBMNQUJRQWKFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[5-({3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl}methyl)-1,2,4-oxadiazol-3-yl]benzoic acid
• IUPAC Traditional name: 4-[5-({3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl}methyl)-1,2,4-oxadiazol-3-yl]benzoic acid
• Synonyms: 4-{5-[(3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]dec-8-yl)methyl]-1,2,4-oxadiazol-3-yl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6918833
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.3990015
• LogD (pH = 7.4): -1.7570351
• Log P: -1.4044079
• Molar Refractivity: 106.4776 cm^3
• Polarizability: 36.676823 Å^3
• Polar Surface Area: 109.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 2.87
• LOG S: -4.37
• Polar Surface Area: 109.0 Å^2
• Rotatable Bonds: 4