(3aS,6aS)-2-(dimethylcarbamoyl)-5-[(2E)-3-phenylprop-2-en-1-yl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 521476
• Molecular Formular: C19H25N3O3
• Molecular Mass: 343.4201
• Monoisotopic Mass: 343.18959168
• SMILES: [C@@]12([C@H](CN(C(=O)N(C)C)C1)CN(C2)C/C=C/c1ccccc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]2[C@@](C1)(CN(C2)C/C=C/c1ccccc1)C(=O)O)N(C)C
• InChI: InChI=1S/C19H25N3O3/c1-20(2)18(25)22-12-16-11-21(13-19(16,14-22)17(23)24)10-6-9-15-7-4-3-5-8-15/h3-9,16H,10-14H2,1-2H3,(H,23,24)/b9-6+/t16-,19-/m0/s1
• InChIKey: YELYLVLUMAFZLA-GZWGRDOWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-2-(dimethylcarbamoyl)-5-[(2E)-3-phenylprop-2-en-1-yl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aS,6aS)-2-(dimethylcarbamoyl)-5-[(2E)-3-phenylprop-2-en-1-yl]-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aS*,6aS*)-2-[(dimethylamino)carbonyl]-5-[(2E)-3-phenyl-2-propen-1-yl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4355507
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.609154
• LogD (pH = 7.4): -1.6154109
• Log P: -1.6072998
• Molar Refractivity: 97.3302 cm^3
• Polarizability: 37.03003 Å^3
• Polar Surface Area: 64.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.25
• LOG S: -3.63
• Polar Surface Area: 64.09 Å^2
• Rotatable Bonds: 4