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

• ChemBase ID: 705368
• Molecular Formular: C19H21FN2O4
• Molecular Mass: 360.3794432
• Monoisotopic Mass: 360.14853538
• SMILES: [C@@]12([C@@H](CN(C2)C(=O)c2ccc(cc2)F)CN(C1)C(=O)C1CCC1)C(=O)O
• Canonical SMILES: Fc1ccc(cc1)C(=O)N1C[C@@H]2[C@](C1)(CN(C2)C(=O)C1CCC1)C(=O)O
• InChI: InChI=1S/C19H21FN2O4/c20-15-6-4-13(5-7-15)17(24)22-9-14-8-21(16(23)12-2-1-3-12)10-19(14,11-22)18(25)26/h4-7,12,14H,1-3,8-11H2,(H,25,26)/t14-,19-/m1/s1
• InChIKey: AGYOZFGBYCKSGX-AUUYWEPGSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.036552
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.352381
• LogD (pH = 7.4): -2.0156794
• Log P: 1.1220665
• Molar Refractivity: 91.0872 cm^3
• Polarizability: 34.587147 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: 0.87
• LOG S: -2.57
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 3