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

• ChemBase ID: 454715
• Molecular Formular: C19H24N2O3
• Molecular Mass: 328.40546
• Monoisotopic Mass: 328.17869264
• SMILES: [C@]12([C@@H](CN(C1)C(=O)c1ccccc1)CN(C2)CC1CCC1)C(=O)O
• Canonical SMILES: OC(=O)[C@]12CN(C[C@@H]2CN(C1)C(=O)c1ccccc1)CC1CCC1
• InChI: InChI=1S/C19H24N2O3/c22-17(15-7-2-1-3-8-15)21-11-16-10-20(9-14-5-4-6-14)12-19(16,13-21)18(23)24/h1-3,7-8,14,16H,4-6,9-13H2,(H,23,24)/t16-,19-/m1/s1
• InChIKey: MQTTYHVQVRAWHY-VQIMIIECSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3263547
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.9799183
• LogD (pH = 7.4): -0.9779787
• Log P: -0.9777575
• Molar Refractivity: 91.1424 cm^3
• Polarizability: 35.119152 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.77
• LOG S: -3.11
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 4