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

• ChemBase ID: 568857
• Molecular Formular: C17H23N3O5S
• Molecular Mass: 381.44662
• Monoisotopic Mass: 381.13584185
• SMILES: [C@@]12([C@H](CN(C1)C(=O)c1ccc(N(C)C)cc1)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)c1ccc(cc1)N(C)C
• InChI: InChI=1S/C17H23N3O5S/c1-18(2)14-6-4-12(5-7-14)15(21)19-8-13-9-20(26(3,24)25)11-17(13,10-19)16(22)23/h4-7,13H,8-11H2,1-3H3,(H,22,23)/t13-,17-/m1/s1
• InChIKey: MXKRFGDLYITGKP-CXAGYDPISA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.9820478
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.4990518
• LogD (pH = 7.4): -3.9662113
• Log P: -1.383552
• Molar Refractivity: 96.9002 cm^3
• Polarizability: 37.205276 Å^3
• Polar Surface Area: 98.23 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: 0.24
• LOG S: -3.5
• Polar Surface Area: 98.23 Å^2
• Rotatable Bonds: 3