(2R,6R)-4-[(1,5-dimethyl-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: 634917
• Molecular Formular: C18H21N3O3
• Molecular Mass: 327.37764
• Monoisotopic Mass: 327.15829155
• SMILES: [C@]12([C@@H](c3c(OC1)cccc3)CN(C2)Cc1c(n(nc1)C)C)C(=O)O
• Canonical SMILES: OC(=O)[C@@]12COc3c([C@H]2CN(C1)Cc1cnn(c1C)C)cccc3
• InChI: InChI=1S/C18H21N3O3/c1-12-13(7-19-20(12)2)8-21-9-15-14-5-3-4-6-16(14)24-11-18(15,10-21)17(22)23/h3-7,15H,8-11H2,1-2H3,(H,22,23)/t15-,18-/m1/s1
• InChIKey: PTIIRGPPWJKULW-CRAIPNDOSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 1
• Log P: 1.76
• LOG S: -5.16
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 3
• H Acceptors: 5

JChem

• LogD (pH = 5.5): -1.2703298
• LogD (pH = 7.4): -1.2731795
• Log P: -1.2694973
• Molar Refractivity: 101.3249 cm^3
• Polarizability: 34.41103 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 3.082931
• H Acceptors: 5
• H Donor: 1