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

• ChemBase ID: 330532
• Molecular Formular: C20H26N2O3
• Molecular Mass: 342.43204
• Monoisotopic Mass: 342.1943427
• SMILES: [C@@]12([C@H](CN(C1)C(=O)c1ccc(cc1)C)CN(C2)C1CCCC1)C(=O)O
• Canonical SMILES: Cc1ccc(cc1)C(=O)N1C[C@H]2[C@@](C1)(CN(C2)C1CCCC1)C(=O)O
• InChI: InChI=1S/C20H26N2O3/c1-14-6-8-15(9-7-14)18(23)22-11-16-10-21(17-4-2-3-5-17)12-20(16,13-22)19(24)25/h6-9,16-17H,2-5,10-13H2,1H3,(H,24,25)/t16-,20-/m0/s1
• InChIKey: CWAKVQPCPPTZTI-JXFKEZNVSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.247725
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.33663374
• LogD (pH = 7.4): -0.33469775
• Log P: -0.334706
• Molar Refractivity: 96.0538 cm^3
• Polarizability: 36.881275 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: 2.27
• LOG S: -3.64
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 3