(3aR,6aR)-2-benzyl-5-(3-methylbut-2-enoyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 791344
• Molecular Formular: C19H24N2O3
• Molecular Mass: 328.40546
• Monoisotopic Mass: 328.17869264
• SMILES: [C@]12([C@@H](CN(C1)C(=O)C=C(C)C)CN(C2)Cc1ccccc1)C(=O)O
• Canonical SMILES: CC(=CC(=O)N1C[C@@H]2[C@](C1)(CN(C2)Cc1ccccc1)C(=O)O)C
• InChI: InChI=1S/C19H24N2O3/c1-14(2)8-17(22)21-11-16-10-20(9-15-6-4-3-5-7-15)12-19(16,13-21)18(23)24/h3-8,16H,9-13H2,1-2H3,(H,23,24)/t16-,19-/m1/s1
• InChIKey: SBGZQGRTXKIANL-VQIMIIECSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aR)-2-benzyl-5-(3-methylbut-2-enoyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aR,6aR)-2-benzyl-5-(3-methylbut-2-enoyl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aR*,6aR*)-2-benzyl-5-(3-methyl-2-butenoyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5506868
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.94914895
• LogD (pH = 7.4): -0.94787467
• Log P: -0.94630677
• Molar Refractivity: 93.1447 cm^3
• Polarizability: 35.81353 Å^3
• Polar Surface Area: 60.85 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: 2.04
• LOG S: -3.34
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 4