(3aS,6aS)-2-cyclopentyl-5-(2,6-dimethylbenzoyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 315405
• Molecular Formular: C21H28N2O3
• Molecular Mass: 356.45862
• Monoisotopic Mass: 356.20999277
• SMILES: [C@@]12([C@H](CN(C(=O)c3c(cccc3C)C)C1)CN(C2)C1CCCC1)C(=O)O
• Canonical SMILES: Cc1cccc(c1C(=O)N1C[C@H]2[C@@](C1)(CN(C2)C1CCCC1)C(=O)O)C
• InChI: InChI=1S/C21H28N2O3/c1-14-6-5-7-15(2)18(14)19(24)23-11-16-10-22(17-8-3-4-9-17)12-21(16,13-23)20(25)26/h5-7,16-17H,3-4,8-13H2,1-2H3,(H,25,26)/t16-,21-/m0/s1
• InChIKey: BSTHZHRNSUGUHW-KKSFZXQISA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4626563
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.1755131
• LogD (pH = 7.4): 0.17871438
• Log P: 0.17868108
• Molar Refractivity: 101.095 cm^3
• Polarizability: 38.64563 Å^3
• Polar Surface Area: 60.85 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: 2.73
• LOG S: -4.13
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 3