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

• ChemBase ID: 772698
• Molecular Formular: C17H23FN2O4S
• Molecular Mass: 370.4389232
• Monoisotopic Mass: 370.13625645
• SMILES: [C@@]12([C@H](CN(S(=O)(=O)CC)C1)CN(C2)CCc1cc(F)ccc1)C(=O)O
• Canonical SMILES: CCS(=O)(=O)N1C[C@H]2[C@@](C1)(CN(C2)CCc1cccc(c1)F)C(=O)O
• InChI: InChI=1S/C17H23FN2O4S/c1-2-25(23,24)20-10-14-9-19(11-17(14,12-20)16(21)22)7-6-13-4-3-5-15(18)8-13/h3-5,8,14H,2,6-7,9-12H2,1H3,(H,21,22)/t14-,17-/m0/s1
• InChIKey: GWBZHPFOSDIWTB-YOEHRIQHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1584854
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.8958519
• LogD (pH = 7.4): -1.9146869
• Log P: -1.8953131
• Molar Refractivity: 91.9863 cm^3
• Polarizability: 36.16778 Å^3
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.24
• LOG S: -5.88
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 5