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

• ChemBase ID: 331804
• Molecular Formular: C20H21N3O5
• Molecular Mass: 383.39784
• Monoisotopic Mass: 383.14812079
• SMILES: [C@@]12([C@H](CN(c3c(C(=O)NC)cccn3)C1)c1c(OC2)c(OC)ccc1)C(=O)O
• Canonical SMILES: CNC(=O)c1cccnc1N1C[C@H]2[C@@](C1)(COc1c2cccc1OC)C(=O)O
• InChI: InChI=1S/C20H21N3O5/c1-21-18(24)13-6-4-8-22-17(13)23-9-14-12-5-3-7-15(27-2)16(12)28-11-20(14,10-23)19(25)26/h3-8,14H,9-11H2,1-2H3,(H,21,24)(H,25,26)/t14-,20-/m1/s1
• InChIKey: JRHFVHHWPHOYTH-JLTOFOAXSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6066437
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.5229865
• LogD (pH = 7.4): -1.9567864
• Log P: -0.07523099
• Molar Refractivity: 101.7526 cm^3
• Polarizability: 38.21181 Å^3
• Polar Surface Area: 100.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.31
• LOG S: -3.11
• Polar Surface Area: 100.99 Å^2
• Rotatable Bonds: 4