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

• ChemBase ID: 660444
• Molecular Formular: C14H20N4O4S
• Molecular Mass: 340.398
• Monoisotopic Mass: 340.12052614
• SMILES: [C@]12([C@@H](CN(S(=O)(=O)C)C1)CN(C2)Cc1cnc(nc1)C)C(=O)O
• Canonical SMILES: Cc1ncc(cn1)CN1C[C@H]2[C@@](C1)(CN(C2)S(=O)(=O)C)C(=O)O
• InChI: InChI=1S/C14H20N4O4S/c1-10-15-3-11(4-16-10)5-17-6-12-7-18(23(2,21)22)9-14(12,8-17)13(19)20/h3-4,12H,5-9H2,1-2H3,(H,19,20)/t12-,14-/m1/s1
• InChIKey: CACVVOSSCLDOTO-TZMCWYRMSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.5055885
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -4.1521697
• LogD (pH = 7.4): -4.260875
• Log P: -4.1517644
• Molar Refractivity: 83.4312 cm^3
• Polarizability: 32.894146 Å^3
• Polar Surface Area: 103.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -1.83
• LOG S: -3.5
• Polar Surface Area: 103.7 Å^2
• Rotatable Bonds: 3