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

• ChemBase ID: 401167
• Molecular Formular: C17H24N4O4S
• Molecular Mass: 380.46186
• Monoisotopic Mass: 380.15182627
• SMILES: [C@]12([C@@H](CN(S(=O)(=O)C)C1)CN(c1nc(cc(n1)C)C1CCC1)C2)C(=O)O
• Canonical SMILES: Cc1nc(nc(c1)C1CCC1)N1C[C@H]2[C@@](C1)(CN(C2)S(=O)(=O)C)C(=O)O
• InChI: InChI=1S/C17H24N4O4S/c1-11-6-14(12-4-3-5-12)19-16(18-11)20-7-13-8-21(26(2,24)25)10-17(13,9-20)15(22)23/h6,12-13H,3-5,7-10H2,1-2H3,(H,22,23)/t13-,17-/m1/s1
• InChIKey: FWQXLCUDJNNFME-CXAGYDPISA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5750127
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.5990235
• LogD (pH = 7.4): -3.0219326
• Log P: -0.92038894
• Molar Refractivity: 95.8219 cm^3
• Polarizability: 37.22325 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: 2.3
• LOG S: -3.54
• Polar Surface Area: 103.7 Å^2
• Rotatable Bonds: 3