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

• ChemBase ID: 863524
• Molecular Formular: C16H18N4O3
• Molecular Mass: 314.33912
• Monoisotopic Mass: 314.13789046
• SMILES: [C@]12([C@@H](c3c(OC1)cccc3)CN(C2)Cc1nc(n[nH]1)C)C(=O)O
• Canonical SMILES: Cc1n[nH]c(n1)CN1C[C@H]2[C@@](C1)(COc1c2cccc1)C(=O)O
• InChI: InChI=1S/C16H18N4O3/c1-10-17-14(19-18-10)7-20-6-12-11-4-2-3-5-13(11)23-9-16(12,8-20)15(21)22/h2-5,12H,6-9H2,1H3,(H,21,22)(H,17,18,19)/t12-,16-/m1/s1
• InChIKey: AOUSPONQWBSRJU-MLGOLLRUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,6R)-4-[(3-methyl-1H-1,2,4-triazol-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-[(5-methyl-2H-1,2,4-triazol-3-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-methyl-1H-1,2,4-triazol-5-yl)methyl]-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8290718
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.6818289
• LogD (pH = 7.4): -1.8920963
• Log P: -1.680915
• Molar Refractivity: 84.0847 cm^3
• Polarizability: 31.799536 Å^3
• Polar Surface Area: 91.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.52
• LOG S: -4.86
• Polar Surface Area: 91.34 Å^2
• Rotatable Bonds: 3