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

• ChemBase ID: 838213
• Molecular Formular: C18H22ClN3O4
• Molecular Mass: 379.83798
• Monoisotopic Mass: 379.12988388
• SMILES: [C@@]12([C@H](CN(C(=O)N(C)C)C1)CN(C2)C(=O)Cc1ccc(Cl)cc1)C(=O)O
• Canonical SMILES: Clc1ccc(cc1)CC(=O)N1C[C@@H]2[C@](C1)(CN(C2)C(=O)N(C)C)C(=O)O
• InChI: InChI=1S/C18H22ClN3O4/c1-20(2)17(26)22-9-13-8-21(10-18(13,11-22)16(24)25)15(23)7-12-3-5-14(19)6-4-12/h3-6,13H,7-11H2,1-2H3,(H,24,25)/t13-,18-/m0/s1
• InChIKey: OKKQWIASEGGKRW-UGSOOPFHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.114592
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.94681454
• LogD (pH = 7.4): -2.6366975
• Log P: 0.45301637
• Molar Refractivity: 96.1969 cm^3
• Polarizability: 37.009796 Å^3
• Polar Surface Area: 81.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.78
• LOG S: -3.49
• Polar Surface Area: 81.16 Å^2
• Rotatable Bonds: 3