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

• ChemBase ID: 771656
• Molecular Formular: C20H21NO5S
• Molecular Mass: 387.44944
• Monoisotopic Mass: 387.11404378
• SMILES: [C@@]12([C@@H](c3c(OC2)c(OC)ccc3)CN(C1)C(=O)CCc1sccc1)C(=O)O
• Canonical SMILES: COc1cccc2c1OC[C@]1([C@@H]2CN(C1)C(=O)CCc1cccs1)C(=O)O
• InChI: InChI=1S/C20H21NO5S/c1-25-16-6-2-5-14-15-10-21(17(22)8-7-13-4-3-9-27-13)11-20(15,19(23)24)12-26-18(14)16/h2-6,9,15H,7-8,10-12H2,1H3,(H,23,24)/t15-,20-/m1/s1
• InChIKey: MFUNMXPDLSXHGQ-FOIQADDNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,6R)-10-methoxy-4-[3-(thiophen-2-yl)propanoyl]-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-(thiophen-2-yl)propanoyl]-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-(2-thienyl)propanoyl]-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1598928
• LogD (pH = 7.4): -0.58158046
• Log P: 2.3705575
• Molar Refractivity: 99.7604 cm^3
• Polarizability: 38.673893 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 4.3148437

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.23
• LOG S: -4.78
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 5