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

• ChemBase ID: 581704
• Molecular Formular: C20H23N3O4
• Molecular Mass: 369.41432
• Monoisotopic Mass: 369.16885623
• SMILES: [C@]12([C@@H](c3c(OC1)cc(cc3)OC)CN(C2)Cc1n(C2CC2)ccn1)C(=O)O
• Canonical SMILES: COc1ccc2c(c1)OC[C@]1([C@@H]2CN(C1)Cc1nccn1C1CC1)C(=O)O
• InChI: InChI=1S/C20H23N3O4/c1-26-14-4-5-15-16-9-22(10-18-21-6-7-23(18)13-2-3-13)11-20(16,19(24)25)12-27-17(15)8-14/h4-8,13,16H,2-3,9-12H2,1H3,(H,24,25)/t16-,20-/m1/s1
• InChIKey: KUECZAHFRKTFBZ-OXQOHEQNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,6R)-4-[(1-cyclopropyl-1H-imidazol-2-yl)methyl]-11-methoxy-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-cyclopropylimidazol-2-yl)methyl]-11-methoxy-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-triene-6-carboxylic acid
• Synonyms: (3aR*,9bR*)-2-[(1-cyclopropyl-1H-imidazol-2-yl)methyl]-7-methoxy-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8955553
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.3216712
• LogD (pH = 7.4): -1.3881112
• Log P: -1.3183745
• Molar Refractivity: 98.1247 cm^3
• Polarizability: 38.145916 Å^3
• Polar Surface Area: 76.82 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: 2.03
• LOG S: -5.7
• Polar Surface Area: 76.82 Å^2
• Rotatable Bonds: 5