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

• ChemBase ID: 576815
• Molecular Formular: C18H21N3O3
• Molecular Mass: 327.37764
• Monoisotopic Mass: 327.15829155
• SMILES: [C@]12([C@@H](c3c(OC1)cccc3)CN(C2)Cc1n(ccn1)CC)C(=O)O
• Canonical SMILES: CCn1ccnc1CN1C[C@H]2[C@@](C1)(COc1c2cccc1)C(=O)O
• InChI: InChI=1S/C18H21N3O3/c1-2-21-8-7-19-16(21)10-20-9-14-13-5-3-4-6-15(13)24-12-18(14,11-20)17(22)23/h3-8,14H,2,9-12H2,1H3,(H,22,23)/t14-,18-/m1/s1
• InChIKey: XFGXRPHEQBGZSJ-RDTXWAMCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.046307
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2843157
• LogD (pH = 7.4): -1.3359675
• Log P: -1.280357
• Molar Refractivity: 89.1989 cm^3
• Polarizability: 34.495426 Å^3
• Polar Surface Area: 67.59 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: 2.4
• LOG S: -5.71
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 4