(2R,6R)-4-(3-hydroxy-4-methylbenzoyl)-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-6-carboxylic acid

• ChemBase ID: 377428
• Molecular Formular: C20H19NO5
• Molecular Mass: 353.36856
• Monoisotopic Mass: 353.12632271
• SMILES: [C@@]12([C@H](CN(C1)C(=O)c1cc(c(cc1)C)O)c1c(OC2)cccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@]12COc3c([C@H]2CN(C1)C(=O)c1ccc(c(c1)O)C)cccc3
• InChI: InChI=1S/C20H19NO5/c1-12-6-7-13(8-16(12)22)18(23)21-9-15-14-4-2-3-5-17(14)26-11-20(15,10-21)19(24)25/h2-8,15,22H,9-11H2,1H3,(H,24,25)/t15-,20-/m1/s1
• InChIKey: DYRZGJIQGSROAK-FOIQADDNSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6531138
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.5562802
• LogD (pH = 7.4): -0.9301152
• Log P: 2.4004695
• Molar Refractivity: 94.623 cm^3
• Polarizability: 35.940327 Å^3
• Polar Surface Area: 87.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.33
• LOG S: -3.19
• Polar Surface Area: 87.07 Å^2
• Rotatable Bonds: 2