(3aR,6aR)-2-[(2-chlorophenyl)methyl]-5-methanesulfonyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 384686
• Molecular Formular: C15H19ClN2O4S
• Molecular Mass: 358.84036
• Monoisotopic Mass: 358.07540578
• SMILES: [C@]12([C@@H](CN(S(=O)(=O)C)C1)CN(C2)Cc1c(Cl)cccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@]12CN(C[C@@H]2CN(C1)S(=O)(=O)C)Cc1ccccc1Cl
• InChI: InChI=1S/C15H19ClN2O4S/c1-23(21,22)18-8-12-7-17(9-15(12,10-18)14(19)20)6-11-4-2-3-5-13(11)16/h2-5,12H,6-10H2,1H3,(H,19,20)/t12-,15-/m1/s1
• InChIKey: MTKCPDSHEAUXFD-IUODEOHRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aR)-2-[(2-chlorophenyl)methyl]-5-methanesulfonyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aR,6aR)-2-[(2-chlorophenyl)methyl]-5-methanesulfonyl-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aR*,6aR*)-2-(2-chlorobenzyl)-5-(methylsulfonyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.01819
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.2273376
• LogD (pH = 7.4): -2.2952898
• Log P: -2.2286503
• Molar Refractivity: 86.9473 cm^3
• Polarizability: 34.765266 Å^3
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.78
• LOG S: -5.41
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 3