(2R,6R)-4-[4-(hydroxymethyl)benzoyl]-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-6-carboxylic acid

• ChemBase ID: 850745
• Molecular Formular: C20H19NO5
• Molecular Mass: 353.36856
• Monoisotopic Mass: 353.12632271
• SMILES: [C@@]12([C@H](CN(C1)C(=O)c1ccc(cc1)CO)c1c(OC2)cccc1)C(=O)O
• Canonical SMILES: OCc1ccc(cc1)C(=O)N1C[C@H]2[C@@](C1)(COc1c2cccc1)C(=O)O
• InChI: InChI=1S/C20H19NO5/c22-10-13-5-7-14(8-6-13)18(23)21-9-16-15-3-1-2-4-17(15)26-12-20(16,11-21)19(24)25/h1-8,16,22H,9-12H2,(H,24,25)/t16-,20-/m1/s1
• InChIKey: CAICHSIJEKDKJW-OXQOHEQNSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7599819
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.3175983
• LogD (pH = 7.4): -1.8570441
• Log P: 1.4232637
• Molar Refractivity: 94.4168 cm^3
• Polarizability: 36.02289 Å^3
• Polar Surface Area: 87.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.04
• LOG S: -2.67
• Polar Surface Area: 87.07 Å^2
• Rotatable Bonds: 3