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

• ChemBase ID: 489878
• Molecular Formular: C19H22ClFN2O3
• Molecular Mass: 380.8409832
• Monoisotopic Mass: 380.13029847
• SMILES: [C@@]12([C@H](CN(C1)C(=O)C1CCC1)CN(C2)Cc1c(cc(cc1)Cl)F)C(=O)O
• Canonical SMILES: Clc1ccc(c(c1)F)CN1C[C@@H]2[C@](C1)(CN(C2)C(=O)C1CCC1)C(=O)O
• InChI: InChI=1S/C19H22ClFN2O3/c20-15-5-4-13(16(21)6-15)7-22-8-14-9-23(17(24)12-2-1-3-12)11-19(14,10-22)18(25)26/h4-6,12,14H,1-3,7-11H2,(H,25,26)/t14-,19-/m0/s1
• InChIKey: VQUKILXOTNTJOQ-LIRRHRJNSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2750206
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.3400466
• LogD (pH = 7.4): -0.44914705
• Log P: -0.34223244
• Molar Refractivity: 95.5629 cm^3
• Polarizability: 36.96087 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: 2.23
• LOG S: -3.88
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 4