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

• ChemBase ID: 590436
• Molecular Formular: C17H24N2O4S
• Molecular Mass: 352.44846
• Monoisotopic Mass: 352.14567826
• SMILES: [C@]12([C@@H](CN(S(=O)(=O)C)C1)CN(C2)Cc1cc(c(cc1)C)C)C(=O)O
• Canonical SMILES: OC(=O)[C@]12CN(C[C@@H]2CN(C1)S(=O)(=O)C)Cc1ccc(c(c1)C)C
• InChI: InChI=1S/C17H24N2O4S/c1-12-4-5-14(6-13(12)2)7-18-8-15-9-19(24(3,22)23)11-17(15,10-18)16(20)21/h4-6,15H,7-11H2,1-3H3,(H,20,21)/t15-,17-/m1/s1
• InChIKey: PANZPYVZISINIO-NVXWUHKLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.10942
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.8107262
• LogD (pH = 7.4): -1.8198175
• Log P: -1.8100207
• Molar Refractivity: 92.2249 cm^3
• Polarizability: 36.3565 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: 2.11
• LOG S: -5.64
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 3