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

• ChemBase ID: 465066
• Molecular Formular: C18H20N2O5
• Molecular Mass: 344.3618
• Monoisotopic Mass: 344.13722175
• SMILES: [C@@]12([C@H](CN(C1)C(=O)CN1C(=O)CCC1)c1c(OC2)cccc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]2[C@@](C1)(COc1c2cccc1)C(=O)O)CN1CCCC1=O
• InChI: InChI=1S/C18H20N2O5/c21-15-6-3-7-19(15)9-16(22)20-8-13-12-4-1-2-5-14(12)25-11-18(13,10-20)17(23)24/h1-2,4-5,13H,3,6-11H2,(H,23,24)/t13-,18-/m1/s1
• InChIKey: FRUJOJFSHBLDDP-FZKQIMNGSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9624934
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.8636887
• LogD (pH = 7.4): -3.4983516
• Log P: -0.3181652
• Molar Refractivity: 87.5259 cm^3
• Polarizability: 33.935566 Å^3
• Polar Surface Area: 87.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.04
• LOG S: -2.6
• Polar Surface Area: 87.15 Å^2
• Rotatable Bonds: 3