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

• ChemBase ID: 790692
• Molecular Formular: C19H22N2O4
• Molecular Mass: 342.38898
• Monoisotopic Mass: 342.15795719
• SMILES: [C@@]12([C@@H](CN(C2)C(=O)c2ccccc2)CN(C1)C(=O)C1CCC1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]2[C@@](C1)(CN(C2)C(=O)c1ccccc1)C(=O)O)C1CCC1
• InChI: InChI=1S/C19H22N2O4/c22-16(13-5-2-1-3-6-13)20-9-15-10-21(17(23)14-7-4-8-14)12-19(15,11-20)18(24)25/h1-3,5-6,14-15H,4,7-12H2,(H,24,25)/t15-,19-/m0/s1
• InChIKey: MAJJBUJKOIEFED-KXBFYZLASA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.094719
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.43944076
• LogD (pH = 7.4): -2.1229002
• Log P: 0.9793646
• Molar Refractivity: 90.8708 cm^3
• Polarizability: 34.843067 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: 0.65
• LOG S: -2.25
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 3