(2R,6R)-4-[(1-ethyl-3,5-dimethyl-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: 760614
• Molecular Formular: C20H25N3O3
• Molecular Mass: 355.4308
• Monoisotopic Mass: 355.18959168
• SMILES: [C@]12([C@@H](c3c(OC1)cccc3)CN(C2)Cc1c(n(nc1C)CC)C)C(=O)O
• Canonical SMILES: CCn1nc(c(c1C)CN1C[C@H]2[C@@](C1)(COc1c2cccc1)C(=O)O)C
• InChI: InChI=1S/C20H25N3O3/c1-4-23-14(3)16(13(2)21-23)9-22-10-17-15-7-5-6-8-18(15)26-12-20(17,11-22)19(24)25/h5-8,17H,4,9-12H2,1-3H3,(H,24,25)/t17-,20-/m1/s1
• InChIKey: NRCVTRPSTUPUJW-YLJYHZDGSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 3.1860723
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.7827736
• LogD (pH = 7.4): -0.7839171
• Log P: -0.781594
• Molar Refractivity: 110.665 cm^3
• Polarizability: 38.007137 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 4

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.75
• LOG S: -6.21
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 4