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

• ChemBase ID: 665888
• Molecular Formular: C19H23ClN2O3
• Molecular Mass: 362.85052
• Monoisotopic Mass: 362.13972029
• SMILES: [C@]12([C@@H](CN(C(=O)c3c(Cl)cccc3)C1)CN(C2)CC1CCC1)C(=O)O
• Canonical SMILES: OC(=O)[C@]12CN(C[C@@H]2CN(C1)C(=O)c1ccccc1Cl)CC1CCC1
• InChI: InChI=1S/C19H23ClN2O3/c20-16-7-2-1-6-15(16)17(23)22-10-14-9-21(8-13-4-3-5-13)11-19(14,12-22)18(24)25/h1-2,6-7,13-14H,3-5,8-12H2,(H,24,25)/t14-,19-/m1/s1
• InChIKey: WNEPOJYMGXPPBL-AUUYWEPGSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.235528
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.3754348
• LogD (pH = 7.4): -0.37397388
• Log P: -0.3737249
• Molar Refractivity: 95.9472 cm^3
• Polarizability: 37.034203 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: 2.88
• LOG S: -4.3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 4