(3aR,6aR)-2-(2,1,3-benzoxadiazol-4-ylmethyl)-5-methanesulfonyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 688161
• Molecular Formular: C15H18N4O5S
• Molecular Mass: 366.39222
• Monoisotopic Mass: 366.0997907
• SMILES: [C@]12([C@@H](CN(S(=O)(=O)C)C1)CN(C2)Cc1c2c(non2)ccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@]12CN(C[C@@H]2CN(C1)S(=O)(=O)C)Cc1cccc2c1non2
• InChI: InChI=1S/C15H18N4O5S/c1-25(22,23)19-7-11-6-18(8-15(11,9-19)14(20)21)5-10-3-2-4-12-13(10)17-24-16-12/h2-4,11H,5-9H2,1H3,(H,20,21)/t11-,15-/m1/s1
• InChIKey: AKUBSXMBOBWQIG-IAQYHMDHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4130182
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -3.485104
• LogD (pH = 7.4): -3.5021365
• Log P: -3.4836602
• Molar Refractivity: 88.2193 cm^3
• Polarizability: 35.54303 Å^3
• Polar Surface Area: 116.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 0.66
• LOG S: -4.5
• Polar Surface Area: 116.84 Å^2
• Rotatable Bonds: 3