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

• ChemBase ID: 863151
• Molecular Formular: C18H22N2O5
• Molecular Mass: 346.37768
• Monoisotopic Mass: 346.15287181
• SMILES: [C@@]12([C@H](CN(C1)C(=O)CCCNC(=O)C)c1c(OC2)cccc1)C(=O)O
• Canonical SMILES: CC(=O)NCCCC(=O)N1C[C@H]2[C@@](C1)(COc1c2cccc1)C(=O)O
• InChI: InChI=1S/C18H22N2O5/c1-12(21)19-8-4-7-16(22)20-9-14-13-5-2-3-6-15(13)25-11-18(14,10-20)17(23)24/h2-3,5-6,14H,4,7-11H2,1H3,(H,19,21)(H,23,24)/t14-,18-/m1/s1
• InChIKey: DUPUTYSEHSNIAC-RDTXWAMCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0575113
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.6975259
• LogD (pH = 7.4): -3.368333
• Log P: -0.2431703
• Molar Refractivity: 89.1883 cm^3
• Polarizability: 34.64819 Å^3
• Polar Surface Area: 95.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.77
• LOG S: -2.38
• Polar Surface Area: 95.94 Å^2
• Rotatable Bonds: 5