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

• ChemBase ID: 437069
• Molecular Formular: C21H29N3O3
• Molecular Mass: 371.47326
• Monoisotopic Mass: 371.2208918
• SMILES: [C@@]12([C@H](CN(C(=O)Nc3c(ccc(c3)C)C)C1)CN(C2)C1CCCC1)C(=O)O
• Canonical SMILES: Cc1ccc(c(c1)NC(=O)N1C[C@H]2[C@@](C1)(CN(C2)C1CCCC1)C(=O)O)C
• InChI: InChI=1S/C21H29N3O3/c1-14-7-8-15(2)18(9-14)22-20(27)24-11-16-10-23(17-5-3-4-6-17)12-21(16,13-24)19(25)26/h7-9,16-17H,3-6,10-13H2,1-2H3,(H,22,27)(H,25,26)/t16-,21-/m0/s1
• InChIKey: LWQROUOUTFPDEF-KKSFZXQISA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3508513
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.22977881
• LogD (pH = 7.4): 0.2322418
• Log P: 0.23222502
• Molar Refractivity: 105.5563 cm^3
• Polarizability: 39.990505 Å^3
• Polar Surface Area: 72.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.33
• LOG S: -3.05
• Polar Surface Area: 72.88 Å^2
• Rotatable Bonds: 3