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

• ChemBase ID: 835086
• Molecular Formular: C19H24ClFN2O2
• Molecular Mass: 366.8574632
• Monoisotopic Mass: 366.15103392
• SMILES: [C@]12([C@@H](CN(C1)Cc1c(ccc(c1)F)Cl)CN(C2)CC1CCC1)C(=O)O
• Canonical SMILES: Fc1ccc(c(c1)CN1C[C@@H]2[C@](C1)(CN(C2)CC1CCC1)C(=O)O)Cl
• InChI: InChI=1S/C19H24ClFN2O2/c20-17-5-4-16(21)6-14(17)8-23-10-15-9-22(7-13-2-1-3-13)11-19(15,12-23)18(24)25/h4-6,13,15H,1-3,7-12H2,(H,24,25)/t15-,19-/m1/s1
• InChIKey: XAOQURGWOJEMRF-DNVCBOLYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.659521
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6902293
• LogD (pH = 7.4): 0.3527579
• Log P: 0.4065339
• Molar Refractivity: 95.8345 cm^3
• Polarizability: 37.20748 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.74
• LOG S: -7.14
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 5