(3aR,6aR)-2-methanesulfonyl-5-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 713042
• Molecular Formular: C17H22N4O4S
• Molecular Mass: 378.44598
• Monoisotopic Mass: 378.1361762
• SMILES: [C@]12([C@@H](CN(S(=O)(=O)C)C1)CN(C2)Cc1nc2c(n1C)cccc2)C(=O)O
• Canonical SMILES: Cn1c(CN2C[C@H]3[C@@](C2)(CN(C3)S(=O)(=O)C)C(=O)O)nc2c1cccc2
• InChI: InChI=1S/C17H22N4O4S/c1-19-14-6-4-3-5-13(14)18-15(19)9-20-7-12-8-21(26(2,24)25)11-17(12,10-20)16(22)23/h3-6,12H,7-11H2,1-2H3,(H,22,23)/t12-,17-/m1/s1
• InChIKey: KSYUAIBQJYBIKJ-SJKOYZFVSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.6994612
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.221369
• LogD (pH = 7.4): -3.420411
• Log P: -3.2236686
• Molar Refractivity: 95.2767 cm^3
• Polarizability: 38.90041 Å^3
• Polar Surface Area: 95.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.78
• LOG S: -5.55
• Polar Surface Area: 95.74 Å^2
• Rotatable Bonds: 3