(3aS,6aS)-2-(dimethylcarbamoyl)-5-(4-oxo-4-phenylbutanoyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 374299
• Molecular Formular: C20H25N3O5
• Molecular Mass: 387.4296
• Monoisotopic Mass: 387.17942092
• SMILES: [C@@]12([C@H](CN(C(=O)N(C)C)C1)CN(C2)C(=O)CCC(=O)c1ccccc1)C(=O)O
• Canonical SMILES: CN(C(=O)N1C[C@H]2[C@@](C1)(CN(C2)C(=O)CCC(=O)c1ccccc1)C(=O)O)C
• InChI: InChI=1S/C20H25N3O5/c1-21(2)19(28)23-11-15-10-22(12-20(15,13-23)18(26)27)17(25)9-8-16(24)14-6-4-3-5-7-14/h3-7,15H,8-13H2,1-2H3,(H,26,27)/t15-,20-/m0/s1
• InChIKey: OAFZEMYRSBKHPH-YWZLYKJASA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.942143
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.9713806
• LogD (pH = 7.4): -3.597582
• Log P: -0.40626633
• Molar Refractivity: 101.3806 cm^3
• Polarizability: 38.852493 Å^3
• Polar Surface Area: 98.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.15
• LOG S: -3.01
• Polar Surface Area: 98.23 Å^2
• Rotatable Bonds: 5