(2R,6R)-4-{[2-(propan-2-yl)pyrimidin-5-yl]methyl}-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-6-carboxylic acid

• ChemBase ID: 664040
• Molecular Formular: C20H23N3O3
• Molecular Mass: 353.41492
• Monoisotopic Mass: 353.17394161
• SMILES: [C@]12([C@@H](c3c(OC1)cccc3)CN(C2)Cc1cnc(nc1)C(C)C)C(=O)O
• Canonical SMILES: OC(=O)[C@@]12COc3c([C@H]2CN(C1)Cc1cnc(nc1)C(C)C)cccc3
• InChI: InChI=1S/C20H23N3O3/c1-13(2)18-21-7-14(8-22-18)9-23-10-16-15-5-3-4-6-17(15)26-12-20(16,11-23)19(24)25/h3-8,13,16H,9-12H2,1-2H3,(H,24,25)/t16-,20-/m1/s1
• InChIKey: DWVVEEXBVQIQCR-OXQOHEQNSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.6613634
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.28360385
• LogD (pH = 7.4): -0.29830334
• Log P: -0.2836875
• Molar Refractivity: 97.7619 cm^3
• Polarizability: 37.728786 Å^3
• Polar Surface Area: 75.55 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: 1.96
• LOG S: -5.52
• Polar Surface Area: 75.55 Å^2
• Rotatable Bonds: 4