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

• ChemBase ID: 713992
• Molecular Formular: C21H28N2O4
• Molecular Mass: 372.45802
• Monoisotopic Mass: 372.20490739
• SMILES: [C@]12([C@@H](CN(C(=O)c3c(ccc(c3)C)C)C1)CN(C2)C1CCOCC1)C(=O)O
• Canonical SMILES: Cc1ccc(c(c1)C(=O)N1C[C@@H]2[C@](C1)(CN(C2)C1CCOCC1)C(=O)O)C
• InChI: InChI=1S/C21H28N2O4/c1-14-3-4-15(2)18(9-14)19(24)23-11-16-10-22(17-5-7-27-8-6-17)12-21(16,13-23)20(25)26/h3-4,9,16-17H,5-8,10-13H2,1-2H3,(H,25,26)/t16-,21-/m1/s1
• InChIKey: SOKCJAKSOVOMEI-IIBYNOLFSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3644118
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2173369
• LogD (pH = 7.4): -1.2148135
• Log P: -1.2148203
• Molar Refractivity: 103.1573 cm^3
• Polarizability: 39.354256 Å^3
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.08
• LOG S: -4.55
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 3