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

• ChemBase ID: 818194
• Molecular Formular: C19H18N2O4
• Molecular Mass: 338.35722
• Monoisotopic Mass: 338.12665707
• SMILES: [C@@]12([C@H](CN(C(=O)c3c(ccnc3)C)C1)c1c(OC2)cccc1)C(=O)O
• Canonical SMILES: Cc1ccncc1C(=O)N1C[C@H]2[C@@](C1)(COc1c2cccc1)C(=O)O
• InChI: InChI=1S/C19H18N2O4/c1-12-6-7-20-8-14(12)17(22)21-9-15-13-4-2-3-5-16(13)25-11-19(15,10-21)18(23)24/h2-8,15H,9-11H2,1H3,(H,23,24)/t15-,19-/m1/s1
• InChIKey: WFIPCJIMNNQCJX-DNVCBOLYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.635031
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.19998041
• LogD (pH = 7.4): -1.7464986
• Log P: 0.5822857
• Molar Refractivity: 90.4852 cm^3
• Polarizability: 34.43525 Å^3
• Polar Surface Area: 79.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.51
• LOG S: -2.96
• Polar Surface Area: 79.73 Å^2
• Rotatable Bonds: 2