(3aR,6aR)-2-(furan-3-carbonyl)-5-(2-methoxyethyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 568769
• Molecular Formular: C15H20N2O5
• Molecular Mass: 308.3297
• Monoisotopic Mass: 308.13722175
• SMILES: [C@]12([C@@H](CN(C(=O)c3cocc3)C1)CN(C2)CCOC)C(=O)O
• Canonical SMILES: COCCN1C[C@H]2[C@@](C1)(CN(C2)C(=O)c1ccoc1)C(=O)O
• InChI: InChI=1S/C15H20N2O5/c1-21-5-3-16-6-12-7-17(10-15(12,9-16)14(19)20)13(18)11-2-4-22-8-11/h2,4,8,12H,3,5-7,9-10H2,1H3,(H,19,20)/t12-,15-/m1/s1
• InChIKey: PIQCJGIIPXZYPP-IUODEOHRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aR)-2-(furan-3-carbonyl)-5-(2-methoxyethyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aR,6aR)-2-(furan-3-carbonyl)-5-(2-methoxyethyl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aR*,6aR*)-2-(3-furoyl)-5-(2-methoxyethyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3619683
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.1108243
• LogD (pH = 7.4): -3.1134026
• Log P: -3.1091821
• Molar Refractivity: 78.1563 cm^3
• Polarizability: 29.84296 Å^3
• Polar Surface Area: 83.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.14
• LOG S: -2.64
• Polar Surface Area: 83.22 Å^2
• Rotatable Bonds: 5