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

• ChemBase ID: 329756
• Molecular Formular: C13H20N4O4S2
• Molecular Mass: 360.4523
• Monoisotopic Mass: 360.09259714
• SMILES: [C@]12([C@@H](CN(S(=O)(=O)C)C1)CN(C2)Cc1nc(sc1)NC)C(=O)O
• Canonical SMILES: CNc1scc(n1)CN1C[C@H]2[C@@](C1)(CN(C2)S(=O)(=O)C)C(=O)O
• InChI: InChI=1S/C13H20N4O4S2/c1-14-12-15-10(6-22-12)5-16-3-9-4-17(23(2,20)21)8-13(9,7-16)11(18)19/h6,9H,3-5,7-8H2,1-2H3,(H,14,15)(H,18,19)/t9-,13-/m1/s1
• InChIKey: VTXBLQFCOUTZCN-NOZJJQNGSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1484132
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -3.887967
• LogD (pH = 7.4): -4.1612115
• Log P: -3.88755
• Molar Refractivity: 86.4958 cm^3
• Polarizability: 33.742767 Å^3
• Polar Surface Area: 102.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.45
• LOG S: -4.82
• Polar Surface Area: 102.84 Å^2
• Rotatable Bonds: 4