(3aS,6aS)-2-cyclobutanecarbonyl-5-[(4-fluoro-3,5-dimethylphenyl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 549648
• Molecular Formular: C21H27FN2O3
• Molecular Mass: 374.4490832
• Monoisotopic Mass: 374.20057095
• SMILES: [C@@]12([C@H](CN(C1)C(=O)C1CCC1)CN(C2)Cc1cc(c(c(c1)C)F)C)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]2[C@@](C1)(CN(C2)Cc1cc(C)c(c(c1)C)F)C(=O)O)C1CCC1
• InChI: InChI=1S/C21H27FN2O3/c1-13-6-15(7-14(2)18(13)22)8-23-9-17-10-24(19(25)16-4-3-5-16)12-21(17,11-23)20(26)27/h6-7,16-17H,3-5,8-12H2,1-2H3,(H,26,27)/t17-,21-/m0/s1
• InChIKey: BUEZPJPKEHDMHZ-UWJYYQICSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5708425
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.06035499
• LogD (pH = 7.4): 0.05645809
• Log P: 0.063011006
• Molar Refractivity: 100.8405 cm^3
• Polarizability: 38.553413 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: 2.99
• LOG S: -4.48
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 4