(2R,6R)-4-(1-ethyl-1H-pyrazole-5-carbonyl)-11-methoxy-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-6-carboxylic acid

• ChemBase ID: 490628
• Molecular Formular: C19H21N3O5
• Molecular Mass: 371.38714
• Monoisotopic Mass: 371.14812079
• SMILES: [C@@]12([C@H](CN(C(=O)c3n(ncc3)CC)C1)c1c(OC2)cc(cc1)OC)C(=O)O
• Canonical SMILES: COc1ccc2c(c1)OC[C@]1([C@@H]2CN(C1)C(=O)c1ccnn1CC)C(=O)O
• InChI: InChI=1S/C19H21N3O5/c1-3-22-15(6-7-20-22)17(23)21-9-14-13-5-4-12(26-2)8-16(13)27-11-19(14,10-21)18(24)25/h4-8,14H,3,9-11H2,1-2H3,(H,24,25)/t14-,19-/m1/s1
• InChIKey: QTWIEKVYHAEWMK-AUUYWEPGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,6R)-4-(1-ethyl-1H-pyrazole-5-carbonyl)-11-methoxy-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-(2-ethylpyrazole-3-carbonyl)-11-methoxy-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-triene-6-carboxylic acid
• Synonyms: (3aR*,9bR*)-2-[(1-ethyl-1H-pyrazol-5-yl)carbonyl]-7-methoxy-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6349766
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.1255238
• LogD (pH = 7.4): -2.5934744
• Log P: 0.7376113
• Molar Refractivity: 107.5936 cm^3
• Polarizability: 36.566505 Å^3
• Polar Surface Area: 93.89 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: 0.29
• LOG S: -3.46
• Polar Surface Area: 93.89 Å^2
• Rotatable Bonds: 4