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

• ChemBase ID: 389056
• Molecular Formular: C22H28N2O4
• Molecular Mass: 384.46872
• Monoisotopic Mass: 384.20490739
• SMILES: [C@]12([C@H](CN(C2)C(=O)C2CCCC2)CN(C(=O)c2cc(cc(c2)C)C)C1)C(=O)O
• Canonical SMILES: Cc1cc(C)cc(c1)C(=O)N1C[C@@H]2[C@](C1)(CN(C2)C(=O)C1CCCC1)C(=O)O
• InChI: InChI=1S/C22H28N2O4/c1-14-7-15(2)9-17(8-14)20(26)24-11-18-10-23(12-22(18,13-24)21(27)28)19(25)16-5-3-4-6-16/h7-9,16,18H,3-6,10-13H2,1-2H3,(H,27,28)/t18-,22-/m1/s1
• InChIKey: TTYWGKYBRYENSK-XMSQKQJNSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.2754874
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2032294
• LogD (pH = 7.4): -0.52994525
• Log P: 2.450776
• Molar Refractivity: 105.5542 cm^3
• Polarizability: 40.19481 Å^3
• Polar Surface Area: 77.92 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: 2.13
• LOG S: -3.82
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 3