(2R,6R)-4-[3-(5-methyl-1H-pyrazol-1-yl)propanoyl]-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-6-carboxylic acid

• ChemBase ID: 559131
• Molecular Formular: C19H21N3O4
• Molecular Mass: 355.38774
• Monoisotopic Mass: 355.15320617
• SMILES: [C@@]12([C@H](CN(C1)C(=O)CCn1nccc1C)c1c(OC2)cccc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]2[C@@](C1)(COc1c2cccc1)C(=O)O)CCn1nccc1C
• InChI: InChI=1S/C19H21N3O4/c1-13-6-8-20-22(13)9-7-17(23)21-10-15-14-4-2-3-5-16(14)26-12-19(15,11-21)18(24)25/h2-6,8,15H,7,9-12H2,1H3,(H,24,25)/t15-,19-/m1/s1
• InChIKey: OIQNZDOWRKVZFI-DNVCBOLYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7352948
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.925272
• LogD (pH = 7.4): -2.4305801
• Log P: 0.68008983
• Molar Refractivity: 105.1818 cm^3
• Polarizability: 36.053772 Å^3
• Polar Surface Area: 84.66 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: 2.23
• LOG S: -3.7
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 4