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

• ChemBase ID: 503588
• Molecular Formular: C14H20N4O4S
• Molecular Mass: 340.398
• Monoisotopic Mass: 340.12052614
• SMILES: [C@]12([C@@H](CN(S(=O)(=O)C)C1)CN(c1ncc(cn1)CC)C2)C(=O)O
• Canonical SMILES: CCc1cnc(nc1)N1C[C@H]2[C@@](C1)(CN(C2)S(=O)(=O)C)C(=O)O
• InChI: InChI=1S/C14H20N4O4S/c1-3-10-4-15-13(16-5-10)17-6-11-7-18(23(2,21)22)9-14(11,8-17)12(19)20/h4-5,11H,3,6-9H2,1-2H3,(H,19,20)/t11-,14-/m1/s1
• InChIKey: FYIQQZFBHOEXAV-BXUZGUMPSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6675286
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -2.2701774
• LogD (pH = 7.4): -3.6167946
• Log P: -0.6859435
• Molar Refractivity: 84.2809 cm^3
• Polarizability: 32.533092 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: 6
• H Donor: 1
• Log P: 1.22
• LOG S: -2.33
• Polar Surface Area: 103.7 Å^2
• Rotatable Bonds: 3