(2R,6R)-4-(6-aminopyridine-3-carbonyl)-10-methoxy-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-6-carboxylic acid

• ChemBase ID: 648027
• Molecular Formular: C19H19N3O5
• Molecular Mass: 369.37126
• Monoisotopic Mass: 369.13247072
• SMILES: [C@@]12([C@H](CN(C1)C(=O)c1cnc(cc1)N)c1c(OC2)c(OC)ccc1)C(=O)O
• Canonical SMILES: COc1cccc2c1OC[C@]1([C@@H]2CN(C1)C(=O)c1ccc(nc1)N)C(=O)O
• InChI: InChI=1S/C19H19N3O5/c1-26-14-4-2-3-12-13-8-22(17(23)11-5-6-15(20)21-7-11)9-19(13,18(24)25)10-27-16(12)14/h2-7,13H,8-10H2,1H3,(H2,20,21)(H,24,25)/t13-,19-/m1/s1
• InChIKey: SIBRCKIAMFGORV-BFUOFWGJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,6R)-4-(6-aminopyridine-3-carbonyl)-10-methoxy-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-(6-aminopyridine-3-carbonyl)-10-methoxy-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-triene-6-carboxylic acid
• Synonyms: (3aR*,9bR*)-2-[(6-aminopyridin-3-yl)carbonyl]-6-methoxy-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4706075
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.301766
• LogD (pH = 7.4): -2.6826277
• Log P: -0.8960873
• Molar Refractivity: 96.9211 cm^3
• Polarizability: 36.3814 Å^3
• Polar Surface Area: 114.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.29
• LOG S: -3.0
• Polar Surface Area: 114.98 Å^2
• Rotatable Bonds: 3