(3aS,6aS)-2-[2-(2-chloro-6-fluorophenyl)acetyl]-5-propyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 607358
• Molecular Formular: C18H22ClFN2O3
• Molecular Mass: 368.8302832
• Monoisotopic Mass: 368.13029847
• SMILES: [C@@]12([C@H](CN(C1)C(=O)Cc1c(F)cccc1Cl)CN(C2)CCC)C(=O)O
• Canonical SMILES: CCCN1C[C@@H]2[C@](C1)(CN(C2)C(=O)Cc1c(F)cccc1Cl)C(=O)O
• InChI: InChI=1S/C18H22ClFN2O3/c1-2-6-21-8-12-9-22(11-18(12,10-21)17(24)25)16(23)7-13-14(19)4-3-5-15(13)20/h3-5,12H,2,6-11H2,1H3,(H,24,25)/t12-,18-/m0/s1
• InChIKey: SLBLEEJEOGCTFN-SGTLLEGYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-2-[2-(2-chloro-6-fluorophenyl)acetyl]-5-propyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aS,6aS)-2-[2-(2-chloro-6-fluorophenyl)acetyl]-5-propyl-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aS*,6aS*)-2-[(2-chloro-6-fluorophenyl)acetyl]-5-propylhexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2047923
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.59816265
• LogD (pH = 7.4): -0.59737056
• Log P: -0.5967918
• Molar Refractivity: 92.9446 cm^3
• Polarizability: 35.849056 Å^3
• Polar Surface Area: 60.85 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: 2.58
• LOG S: -4.09
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 5