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

• ChemBase ID: 485335
• Molecular Formular: C15H17ClN2O5S
• Molecular Mass: 372.82388
• Monoisotopic Mass: 372.05467033
• SMILES: [C@@]12([C@H](CN(C(=O)c3c(Cl)cccc3)C1)CN(S(=O)(=O)C)C2)C(=O)O
• Canonical SMILES: OC(=O)[C@]12CN(C[C@@H]2CN(C1)S(=O)(=O)C)C(=O)c1ccccc1Cl
• InChI: InChI=1S/C15H17ClN2O5S/c1-24(22,23)18-7-10-6-17(8-15(10,9-18)14(20)21)13(19)11-4-2-3-5-12(11)16/h2-5,10H,6-9H2,1H3,(H,20,21)/t10-,15-/m1/s1
• InChIKey: ICJUMCIUHJEXDQ-MEBBXXQBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6649218
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.978614
• LogD (pH = 7.4): -3.465186
• Log P: -0.1459168
• Molar Refractivity: 87.2764 cm^3
• Polarizability: 34.3546 Å^3
• Polar Surface Area: 94.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.92
• LOG S: -2.7
• Polar Surface Area: 94.99 Å^2
• Rotatable Bonds: 2