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

• ChemBase ID: 443315
• Molecular Formular: C18H19N3O4
• Molecular Mass: 341.36116
• Monoisotopic Mass: 341.1375561
• SMILES: [C@@]12([C@H](CN(C(=O)c3n(ncc3)CC)C1)c1c(OC2)cccc1)C(=O)O
• Canonical SMILES: CCn1nccc1C(=O)N1C[C@H]2[C@@](C1)(COc1c2cccc1)C(=O)O
• InChI: InChI=1S/C18H19N3O4/c1-2-21-14(7-8-19-21)16(22)20-9-13-12-5-3-4-6-15(12)25-11-18(13,10-20)17(23)24/h3-8,13H,2,9-11H2,1H3,(H,23,24)/t13-,18-/m1/s1
• InChIKey: DISSMRLYXJIUSF-FZKQIMNGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,6R)-4-(1-ethyl-1H-pyrazole-5-carbonyl)-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)-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]-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.748435
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.85796463
• LogD (pH = 7.4): -2.3905644
• Log P: 0.89528257
• Molar Refractivity: 101.1304 cm^3
• Polarizability: 34.01929 Å^3
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.5
• LOG S: -2.12
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 3