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

• ChemBase ID: 592131
• Molecular Formular: C18H18N2O4
• Molecular Mass: 326.34652
• Monoisotopic Mass: 326.12665707
• SMILES: [C@@]12([C@H](CN(C(=O)c3n(ccc3)C)C1)c1c(OC2)cccc1)C(=O)O
• Canonical SMILES: Cn1cccc1C(=O)N1C[C@H]2[C@@](C1)(COc1c2cccc1)C(=O)O
• InChI: InChI=1S/C18H18N2O4/c1-19-8-4-6-14(19)16(21)20-9-13-12-5-2-3-7-15(12)24-11-18(13,10-20)17(22)23/h2-8,13H,9-11H2,1H3,(H,22,23)/t13-,18-/m1/s1
• InChIKey: YEOPKVGKUHWTFY-FZKQIMNGSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9648488
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.12908563
• LogD (pH = 7.4): -1.7647102
• Log P: 1.4141747
• Molar Refractivity: 87.1339 cm^3
• Polarizability: 33.04814 Å^3
• Polar Surface Area: 71.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.84
• LOG S: -2.3
• Polar Surface Area: 71.77 Å^2
• Rotatable Bonds: 2