(3aS,6aS)-2-(furan-3-ylmethyl)-5-(pyridin-3-ylmethyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 637483
• Molecular Formular: C18H21N3O3
• Molecular Mass: 327.37764
• Monoisotopic Mass: 327.15829155
• SMILES: [C@]12([C@@H](CN(C1)Cc1cnccc1)CN(C2)Cc1cocc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@]12CN(C[C@H]2CN(C1)Cc1cocc1)Cc1cccnc1
• InChI: InChI=1S/C18H21N3O3/c22-17(23)18-12-20(7-14-2-1-4-19-6-14)9-16(18)10-21(13-18)8-15-3-5-24-11-15/h1-6,11,16H,7-10,12-13H2,(H,22,23)/t16-,18-/m0/s1
• InChIKey: AUOSWHJMAGKVKT-WMZOPIPTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-2-(furan-3-ylmethyl)-5-(pyridin-3-ylmethyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aS,6aS)-2-(furan-3-ylmethyl)-5-(pyridin-3-ylmethyl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aS*,6aS*)-2-(3-furylmethyl)-5-(pyridin-3-ylmethyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.4933674
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.5983326
• LogD (pH = 7.4): -2.1188784
• Log P: -1.9796405
• Molar Refractivity: 89.2394 cm^3
• Polarizability: 34.573624 Å^3
• Polar Surface Area: 69.81 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: 0.84
• LOG S: -3.08
• Polar Surface Area: 69.81 Å^2
• Rotatable Bonds: 5