(3aR,6aS)-5-(2,3-dihydro-1-benzofuran-5-carbonyl)-2-ethyl-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 828087
• Molecular Formular: C18H20N2O5
• Molecular Mass: 344.3618
• Monoisotopic Mass: 344.13722175
• SMILES: [C@]12([C@H](C(=O)N(C2)CC)CN(C1)C(=O)c1cc2c(OCC2)cc1)C(=O)O
• Canonical SMILES: CCN1C[C@@]2([C@H](C1=O)CN(C2)C(=O)c1ccc2c(c1)CCO2)C(=O)O
• InChI: InChI=1S/C18H20N2O5/c1-2-19-9-18(17(23)24)10-20(8-13(18)16(19)22)15(21)12-3-4-14-11(7-12)5-6-25-14/h3-4,7,13H,2,5-6,8-10H2,1H3,(H,23,24)/t13-,18+/m0/s1
• InChIKey: XIEUGVMEMXPAIU-SCLBCKFNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aS)-5-(2,3-dihydro-1-benzofuran-5-carbonyl)-2-ethyl-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aR,6aS)-5-(2,3-dihydro-1-benzofuran-5-carbonyl)-2-ethyl-1-oxo-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aR*,6aS*)-5-(2,3-dihydro-1-benzofuran-5-ylcarbonyl)-2-ethyl-1-oxohexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7411184
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.6514987
• LogD (pH = 7.4): -3.1808486
• Log P: 0.10759458
• Molar Refractivity: 88.794 cm^3
• Polarizability: 33.654873 Å^3
• Polar Surface Area: 87.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.87
• LOG S: -2.45
• Polar Surface Area: 87.15 Å^2
• Rotatable Bonds: 3