4-[5-({[(1R,2R,4S)-bicyclo[2.2.1]heptan-2-yl]amino}methyl)-1,2,4-oxadiazol-3-yl]benzoic acid

• ChemBase ID: 557546
• Molecular Formular: C17H19N3O3
• Molecular Mass: 313.35106
• Monoisotopic Mass: 313.14264148
• SMILES: n1c(noc1CN[C@H]1[C@H]2C[C@@H](C1)CC2)c1ccc(C(=O)O)cc1
• Canonical SMILES: OC(=O)c1ccc(cc1)c1noc(n1)CN[C@@H]1C[C@@H]2C[C@H]1CC2
• InChI: InChI=1S/C17H19N3O3/c21-17(22)12-5-3-11(4-6-12)16-19-15(23-20-16)9-18-14-8-10-1-2-13(14)7-10/h3-6,10,13-14,18H,1-2,7-9H2,(H,21,22)/t10-,13+,14+/m0/s1
• InChIKey: HOSRKJWGRSTMRI-ZLKJLUDKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[5-({[(1R,2R,4S)-bicyclo[2.2.1]heptan-2-yl]amino}methyl)-1,2,4-oxadiazol-3-yl]benzoic acid
• IUPAC Traditional name: 4-(5-{[(1R,2R,4S)-bicyclo[2.2.1]heptan-2-ylamino]methyl}-1,2,4-oxadiazol-3-yl)benzoic acid
• Synonyms: 4-(5-{[(1R*,2R*,4S*)-bicyclo[2.2.1]hept-2-ylamino]methyl}-1,2,4-oxadiazol-3-yl)benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7221863
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.25061077
• LogD (pH = 7.4): 0.16297416
• Log P: 0.2516192
• Molar Refractivity: 95.5476 cm^3
• Polarizability: 32.854317 Å^3
• Polar Surface Area: 88.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.79
• LOG S: -4.72
• Polar Surface Area: 88.25 Å^2
• Rotatable Bonds: 5