(3aS,6aS)-2-(ethanesulfonyl)-5-[(2-ethylpyrimidin-4-yl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 788874
• Molecular Formular: C16H24N4O4S
• Molecular Mass: 368.45116
• Monoisotopic Mass: 368.15182627
• SMILES: [C@@]12([C@H](CN(S(=O)(=O)CC)C1)CN(C2)Cc1nc(ncc1)CC)C(=O)O
• Canonical SMILES: CCc1nccc(n1)CN1C[C@@H]2[C@](C1)(CN(C2)S(=O)(=O)CC)C(=O)O
• InChI: InChI=1S/C16H24N4O4S/c1-3-14-17-6-5-13(18-14)9-19-7-12-8-20(25(23,24)4-2)11-16(12,10-19)15(21)22/h5-6,12H,3-4,7-11H2,1-2H3,(H,21,22)/t12-,16-/m0/s1
• InChIKey: YFKDEDYMKBOFHG-LRDDRELGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-2-(ethanesulfonyl)-5-[(2-ethylpyrimidin-4-yl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aS,6aS)-2-(ethanesulfonyl)-5-[(2-ethylpyrimidin-4-yl)methyl]-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aS*,6aS*)-2-[(2-ethylpyrimidin-4-yl)methyl]-5-(ethylsulfonyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.664332
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -2.853619
• LogD (pH = 7.4): -3.1347144
• Log P: -2.850204
• Molar Refractivity: 92.4083 cm^3
• Polarizability: 36.547066 Å^3
• Polar Surface Area: 103.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -0.02
• LOG S: -5.25
• Polar Surface Area: 103.7 Å^2
• Rotatable Bonds: 5