(2R,6R)-10-methoxy-4-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-6-carboxylic acid

• ChemBase ID: 330266
• Molecular Formular: C20H23N3O5
• Molecular Mass: 385.41372
• Monoisotopic Mass: 385.16377085
• SMILES: [C@@]12([C@@H](c3c(OC2)c(OC)ccc3)CN(C1)C(=O)CCc1cn(nc1)C)C(=O)O
• Canonical SMILES: COc1cccc2c1OC[C@]1([C@@H]2CN(C1)C(=O)CCc1cnn(c1)C)C(=O)O
• InChI: InChI=1S/C20H23N3O5/c1-22-9-13(8-21-22)6-7-17(24)23-10-15-14-4-3-5-16(27-2)18(14)28-12-20(15,11-23)19(25)26/h3-5,8-9,15H,6-7,10-12H2,1-2H3,(H,25,26)/t15-,20-/m1/s1
• InChIKey: RFZIXYIVXAZMEX-FOIQADDNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,6R)-10-methoxy-4-[3-(1-methyl-1H-pyrazol-4-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)-10-methoxy-4-[3-(1-methylpyrazol-4-yl)propanoyl]-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-triene-6-carboxylic acid
• Synonyms: (3aR*,9bR*)-6-methoxy-2-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.691998
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.93214154
• LogD (pH = 7.4): -2.4276338
• Log P: 0.7681733
• Molar Refractivity: 111.6199 cm^3
• Polarizability: 38.596027 Å^3
• Polar Surface Area: 93.89 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.5
• LOG S: -3.29
• Polar Surface Area: 93.89 Å^2
• Rotatable Bonds: 5