(2R,6R)-4-[5-(methoxymethyl)furan-2-carbonyl]-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-6-carboxylic acid

• ChemBase ID: 837407
• Molecular Formular: C19H19NO6
• Molecular Mass: 357.35726
• Monoisotopic Mass: 357.12123733
• SMILES: [C@@]12([C@H](CN(C(=O)c3oc(cc3)COC)C1)c1c(OC2)cccc1)C(=O)O
• Canonical SMILES: COCc1ccc(o1)C(=O)N1C[C@H]2[C@@](C1)(COc1c2cccc1)C(=O)O
• InChI: InChI=1S/C19H19NO6/c1-24-9-12-6-7-16(26-12)17(21)20-8-14-13-4-2-3-5-15(13)25-11-19(14,10-20)18(22)23/h2-7,14H,8-11H2,1H3,(H,22,23)/t14-,19-/m1/s1
• InChIKey: PNMBECCAZDPWMI-AUUYWEPGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,6R)-4-[5-(methoxymethyl)furan-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-[5-(methoxymethyl)furan-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-[5-(methoxymethyl)-2-furoyl]-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.009767
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.45346895
• LogD (pH = 7.4): -2.1068032
• Log P: 1.0466379
• Molar Refractivity: 91.4364 cm^3
• Polarizability: 34.87863 Å^3
• Polar Surface Area: 89.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.93
• LOG S: -3.45
• Polar Surface Area: 89.21 Å^2
• Rotatable Bonds: 4