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

• ChemBase ID: 601297
• Molecular Formular: C18H21N3O4
• Molecular Mass: 343.37704
• Monoisotopic Mass: 343.15320617
• SMILES: [C@]12([C@@H](c3c(OC1)cc(cc3)OC)CN(C2)Cc1cn(nc1)C)C(=O)O
• Canonical SMILES: COc1ccc2c(c1)OC[C@]1([C@@H]2CN(C1)Cc1cnn(c1)C)C(=O)O
• InChI: InChI=1S/C18H21N3O4/c1-20-7-12(6-19-20)8-21-9-15-14-4-3-13(24-2)5-16(14)25-11-18(15,10-21)17(22)23/h3-7,15H,8-11H2,1-2H3,(H,22,23)/t15-,18-/m1/s1
• InChIKey: ZRDYBXJIWDXBRN-CRAIPNDOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,6R)-11-methoxy-4-[(1-methyl-1H-pyrazol-4-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)-11-methoxy-4-[(1-methylpyrazol-4-yl)methyl]-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-triene-6-carboxylic acid
• Synonyms: (3aR*,9bR*)-7-methoxy-2-[(1-methyl-1H-pyrazol-4-yl)methyl]-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8617356
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.6268485
• LogD (pH = 7.4): -1.6357466
• Log P: -1.6265514
• Molar Refractivity: 102.6384 cm^3
• Polarizability: 35.189045 Å^3
• Polar Surface Area: 76.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.1
• LOG S: -4.71
• Polar Surface Area: 76.82 Å^2
• Rotatable Bonds: 4