(2R,6R)-4-{[3,5-dimethyl-1-(propan-2-yl)-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: 398302
• Molecular Formular: C21H27N3O3
• Molecular Mass: 369.45738
• Monoisotopic Mass: 369.20524174
• SMILES: [C@]12([C@@H](c3c(OC1)cccc3)CN(C2)Cc1c(n(nc1C)C(C)C)C)C(=O)O
• Canonical SMILES: CC(n1nc(c(c1C)CN1C[C@H]2[C@@](C1)(COc1c2cccc1)C(=O)O)C)C
• InChI: InChI=1S/C21H27N3O3/c1-13(2)24-15(4)17(14(3)22-24)9-23-10-18-16-7-5-6-8-19(16)27-12-21(18,11-23)20(25)26/h5-8,13,18H,9-12H2,1-4H3,(H,25,26)/t18-,21-/m1/s1
• InChIKey: VWUWWFWQLRUSCL-WIYYLYMNSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.127815
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.36600158
• LogD (pH = 7.4): -0.36767817
• Log P: -0.3649842
• Molar Refractivity: 115.0838 cm^3
• Polarizability: 39.845547 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.1
• LOG S: -6.61
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 4