(2R,6R)-4-{[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-6-carboxylic acid

• ChemBase ID: 331094
• Molecular Formular: C18H21N3O4
• Molecular Mass: 343.37704
• Monoisotopic Mass: 343.15320617
• SMILES: [C@]12([C@@H](c3c(OC1)cccc3)CN(C2)Cc1nc(no1)C(C)C)C(=O)O
• Canonical SMILES: OC(=O)[C@@]12COc3c([C@H]2CN(C1)Cc1onc(n1)C(C)C)cccc3
• InChI: InChI=1S/C18H21N3O4/c1-11(2)16-19-15(25-20-16)8-21-7-13-12-5-3-4-6-14(12)24-10-18(13,9-21)17(22)23/h3-6,11,13H,7-10H2,1-2H3,(H,22,23)/t13-,18-/m1/s1
• InChIKey: YJHBYBYKPJFIOU-FZKQIMNGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,6R)-4-{[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-triene-6-carboxylic acid
• IUPAC Traditional name: (2R,6R)-4-[(3-isopropyl-1,2,4-oxadiazol-5-yl)methyl]-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-triene-6-carboxylic acid
• Synonyms: (3aR*,9bR*)-2-[(3-isopropyl-1,2,4-oxadiazol-5-yl)methyl]-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0697231
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.34323487
• LogD (pH = 7.4): -0.44946718
• Log P: -0.34490478
• Molar Refractivity: 91.0407 cm^3
• Polarizability: 34.676533 Å^3
• Polar Surface Area: 88.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.65
• LOG S: -6.04
• Polar Surface Area: 88.69 Å^2
• Rotatable Bonds: 4