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

• ChemBase ID: 582445
• Molecular Formular: C18H24N4O3
• Molecular Mass: 344.40816
• Monoisotopic Mass: 344.18484065
• SMILES: [C@]12([C@@H](CN(C1)C(=O)C1CC1)CN(c1nc(c(cn1)C)CC)C2)C(=O)O
• Canonical SMILES: CCc1nc(ncc1C)N1C[C@H]2[C@@](C1)(CN(C2)C(=O)C1CC1)C(=O)O
• InChI: InChI=1S/C18H24N4O3/c1-3-14-11(2)6-19-17(20-14)22-8-13-7-21(15(23)12-4-5-12)9-18(13,10-22)16(24)25/h6,12-13H,3-5,7-10H2,1-2H3,(H,24,25)/t13-,18-/m0/s1
• InChIKey: YWWBPILKPVJYTB-UGSOOPFHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.2205005
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.06691658
• LogD (pH = 7.4): -1.7103286
• Log P: 0.93951964
• Molar Refractivity: 92.6965 cm^3
• Polarizability: 34.90315 Å^3
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.17
• LOG S: -3.56
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 4