(2R,6R)-4-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-6-carboxylic acid

• ChemBase ID: 696968
• Molecular Formular: C18H18N2O5
• Molecular Mass: 342.34592
• Monoisotopic Mass: 342.12157169
• SMILES: [C@@]12([C@H](CN(C1)C(=O)Cc1onc(c1)C)c1c(OC2)cccc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]2[C@@](C1)(COc1c2cccc1)C(=O)O)Cc1onc(c1)C
• InChI: InChI=1S/C18H18N2O5/c1-11-6-12(25-19-11)7-16(21)20-8-14-13-4-2-3-5-15(13)24-10-18(14,9-20)17(22)23/h2-6,14H,7-10H2,1H3,(H,22,23)/t14-,18-/m1/s1
• InChIKey: INXNFEBZMOEVKH-RDTXWAMCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,6R)-4-[2-(3-methyl-1,2-oxazol-5-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-(3-methyl-1,2-oxazol-5-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-[(3-methylisoxazol-5-yl)acetyl]-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0084114
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.9149509
• LogD (pH = 7.4): -2.5676694
• Log P: 0.5866955
• Molar Refractivity: 87.5633 cm^3
• Polarizability: 33.431156 Å^3
• Polar Surface Area: 92.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.54
• LOG S: -3.01
• Polar Surface Area: 92.87 Å^2
• Rotatable Bonds: 3