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

• ChemBase ID: 690456
• Molecular Formular: C11H16N4O4S2
• Molecular Mass: 332.39914
• Monoisotopic Mass: 332.06129701
• SMILES: [C@]12([C@@H](CN(S(=O)(=O)C)C1)CN(c1sc(nn1)C)C2)C(=O)O
• Canonical SMILES: Cc1nnc(s1)N1C[C@H]2[C@@](C1)(CN(C2)S(=O)(=O)C)C(=O)O
• InChI: InChI=1S/C11H16N4O4S2/c1-7-12-13-10(20-7)14-3-8-4-15(21(2,18)19)6-11(8,5-14)9(16)17/h8H,3-6H2,1-2H3,(H,16,17)/t8-,11-/m1/s1
• InChIKey: NFMCAQGUYMOXCX-LDYMZIIASA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.860967
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -3.0031826
• LogD (pH = 7.4): -4.5920167
• Log P: -1.3575492
• Molar Refractivity: 77.2736 cm^3
• Polarizability: 29.539576 Å^3
• Polar Surface Area: 103.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.71
• LOG S: -1.93
• Polar Surface Area: 103.7 Å^2
• Rotatable Bonds: 2