(2R,6R)-4-[2-(4,5-dimethyl-1H-imidazol-1-yl)acetyl]-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-6-carboxylic acid

• ChemBase ID: 522078
• Molecular Formular: C19H21N3O4
• Molecular Mass: 355.38774
• Monoisotopic Mass: 355.15320617
• SMILES: [C@@]12([C@H](CN(C1)C(=O)Cn1c(c(nc1)C)C)c1c(OC2)cccc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]2[C@@](C1)(COc1c2cccc1)C(=O)O)Cn1cnc(c1C)C
• InChI: InChI=1S/C19H21N3O4/c1-12-13(2)22(11-20-12)8-17(23)21-7-15-14-5-3-4-6-16(14)26-10-19(15,9-21)18(24)25/h3-6,11,15H,7-10H2,1-2H3,(H,24,25)/t15-,19-/m1/s1
• InChIKey: WKLNJAKLMITMPW-DNVCBOLYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8543122
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.8384223
• LogD (pH = 7.4): -1.3268148
• Log P: -0.81782585
• Molar Refractivity: 94.022 cm^3
• Polarizability: 35.98623 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: 2.15
• LOG S: -3.63
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 3