(3aR,6aS)-5-{5-[(dimethylamino)methyl]furan-2-carbonyl}-2-ethyl-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 698305
• Molecular Formular: C17H23N3O5
• Molecular Mass: 349.38162
• Monoisotopic Mass: 349.16377085
• SMILES: [C@]12([C@H](C(=O)N(C2)CC)CN(C1)C(=O)c1oc(cc1)CN(C)C)C(=O)O
• Canonical SMILES: CCN1C[C@@]2([C@H](C1=O)CN(C2)C(=O)c1ccc(o1)CN(C)C)C(=O)O
• InChI: InChI=1S/C17H23N3O5/c1-4-19-9-17(16(23)24)10-20(8-12(17)14(19)21)15(22)13-6-5-11(25-13)7-18(2)3/h5-6,12H,4,7-10H2,1-3H3,(H,23,24)/t12-,17+/m0/s1
• InChIKey: KWXDOWHZMGMOEX-YVEFUNNKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aS)-5-{5-[(dimethylamino)methyl]furan-2-carbonyl}-2-ethyl-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aR,6aS)-5-{5-[(dimethylamino)methyl]furan-2-carbonyl}-2-ethyl-1-oxo-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aR*,6aS*)-5-{5-[(dimethylamino)methyl]-2-furoyl}-2-ethyl-1-oxohexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8494394
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.552249
• LogD (pH = 7.4): -3.7268095
• Log P: -3.553516
• Molar Refractivity: 89.8323 cm^3
• Polarizability: 34.047115 Å^3
• Polar Surface Area: 94.3 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: 0.07
• LOG S: -3.12
• Polar Surface Area: 94.3 Å^2
• Rotatable Bonds: 5