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

• ChemBase ID: 612760
• Molecular Formular: C19H20N2O6
• Molecular Mass: 372.3719
• Monoisotopic Mass: 372.13213637
• SMILES: [C@@]12([C@H](CN(C(=O)c3c(onc3C)C)C1)c1c(OC2)c(OC)ccc1)C(=O)O
• Canonical SMILES: COc1cccc2c1OC[C@]1([C@@H]2CN(C1)C(=O)c1c(C)noc1C)C(=O)O
• InChI: InChI=1S/C19H20N2O6/c1-10-15(11(2)27-20-10)17(22)21-7-13-12-5-4-6-14(25-3)16(12)26-9-19(13,8-21)18(23)24/h4-6,13H,7-9H2,1-3H3,(H,23,24)/t13-,19-/m1/s1
• InChIKey: YTOJCDPUVYEJGT-BFUOFWGJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,6R)-4-(dimethyl-1,2-oxazole-4-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-(dimethyl-1,2-oxazole-4-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-[(3,5-dimethylisoxazol-4-yl)carbonyl]-6-methoxy-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9985878
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.78286046
• LogD (pH = 7.4): -2.4317157
• Log P: 0.72841907
• Molar Refractivity: 95.2473 cm^3
• Polarizability: 35.71403 Å^3
• Polar Surface Area: 102.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.82
• LOG S: -2.62
• Polar Surface Area: 102.1 Å^2
• Rotatable Bonds: 3