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

• ChemBase ID: 488328
• Molecular Formular: C20H26N2O4
• Molecular Mass: 358.43144
• Monoisotopic Mass: 358.18925732
• SMILES: [C@]12([C@@H](CN(C1)C(=O)c1ccc(cc1)C)CN(C2)C1CCOCC1)C(=O)O
• Canonical SMILES: Cc1ccc(cc1)C(=O)N1C[C@@H]2[C@](C1)(CN(C2)C1CCOCC1)C(=O)O
• InChI: InChI=1S/C20H26N2O4/c1-14-2-4-15(5-3-14)18(23)22-11-16-10-21(17-6-8-26-9-7-17)12-20(16,13-22)19(24)25/h2-5,16-17H,6-13H2,1H3,(H,24,25)/t16-,20-/m1/s1
• InChIKey: OAGRWJSUVOLOOD-OXQOHEQNSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1643305
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.7297977
• LogD (pH = 7.4): -1.7282295
• Log P: -1.7282177
• Molar Refractivity: 98.1161 cm^3
• Polarizability: 37.593136 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: 2.62
• LOG S: -4.05
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 3