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

• ChemBase ID: 490879
• Molecular Formular: C14H22N4O4S
• Molecular Mass: 342.41388
• Monoisotopic Mass: 342.1361762
• SMILES: [C@]12([C@@H](CN(S(=O)(=O)C)C1)CN(C2)Cc1n(cnc1)CC)C(=O)O
• Canonical SMILES: CCn1cncc1CN1C[C@H]2[C@@](C1)(CN(C2)S(=O)(=O)C)C(=O)O
• InChI: InChI=1S/C14H22N4O4S/c1-3-17-10-15-4-12(17)7-16-5-11-6-18(23(2,21)22)9-14(11,8-16)13(19)20/h4,10-11H,3,5-9H2,1-2H3,(H,19,20)/t11-,14-/m1/s1
• InChIKey: YGWRCPSQUUXWOX-BXUZGUMPSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.938375
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -4.2207465
• LogD (pH = 7.4): -4.0135775
• Log P: -3.9632094
• Molar Refractivity: 84.6201 cm^3
• Polarizability: 33.332375 Å^3
• Polar Surface Area: 95.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -1.5
• LOG S: -3.8
• Polar Surface Area: 95.74 Å^2
• Rotatable Bonds: 4