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

• ChemBase ID: 640838
• Molecular Formular: C16H20ClFN2O4S
• Molecular Mass: 390.8574032
• Monoisotopic Mass: 390.08163403
• SMILES: [C@@]12([C@H](CN(S(=O)(=O)CC)C1)CN(C2)Cc1c(cc(cc1)Cl)F)C(=O)O
• Canonical SMILES: CCS(=O)(=O)N1C[C@H]2[C@@](C1)(CN(C2)Cc1ccc(cc1F)Cl)C(=O)O
• InChI: InChI=1S/C16H20ClFN2O4S/c1-2-25(23,24)20-8-12-7-19(9-16(12,10-20)15(21)22)6-11-3-4-13(17)5-14(11)18/h3-5,12H,2,6-10H2,1H3,(H,21,22)/t12-,16-/m0/s1
• InChIKey: KJWQBTRRUDDMCX-LRDDRELGSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.00059
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.5515784
• LogD (pH = 7.4): -1.7935684
• Log P: -1.5507855
• Molar Refractivity: 92.0361 cm^3
• Polarizability: 36.357628 Å^3
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.93
• LOG S: -5.77
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 4