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

• ChemBase ID: 572617
• Molecular Formular: C16H18ClFN2O3
• Molecular Mass: 340.7771232
• Monoisotopic Mass: 340.09899835
• SMILES: [C@@]12([C@H](CN(C1)C(=O)Cc1c(F)cccc1Cl)CN(C2)C)C(=O)O
• Canonical SMILES: CN1C[C@@H]2[C@](C1)(CN(C2)C(=O)Cc1c(F)cccc1Cl)C(=O)O
• InChI: InChI=1S/C16H18ClFN2O3/c1-19-6-10-7-20(9-16(10,8-19)15(22)23)14(21)5-11-12(17)3-2-4-13(11)18/h2-4,10H,5-9H2,1H3,(H,22,23)/t10-,16-/m0/s1
• InChIKey: DYKIAANBVFAVAA-QFYYESIMSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0460901
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4766849
• LogD (pH = 7.4): -1.4791288
• Log P: -1.4759225
• Molar Refractivity: 83.672 cm^3
• Polarizability: 32.199673 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.52
• LOG S: -2.98
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 3