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

• ChemBase ID: 402387
• Molecular Formular: C18H24N4O3
• Molecular Mass: 344.40816
• Monoisotopic Mass: 344.18484065
• SMILES: [C@]12([C@@H](CN(c3nc(cc(n3)C)C3CCC3)C1)CN(C2)C(=O)C)C(=O)O
• Canonical SMILES: Cc1nc(nc(c1)C1CCC1)N1C[C@@H]2[C@](C1)(CN(C2)C(=O)C)C(=O)O
• InChI: InChI=1S/C18H24N4O3/c1-11-6-15(13-4-3-5-13)20-17(19-11)22-8-14-7-21(12(2)23)9-18(14,10-22)16(24)25/h6,13-14H,3-5,7-10H2,1-2H3,(H,24,25)/t14-,18-/m1/s1
• InChIKey: FBQORCOAQRDQQN-RDTXWAMCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Log P: -0.25311816
• Molar Refractivity: 92.2209 cm^3
• Polarizability: 34.901604 Å^3
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: -0.9374632
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.8411147
• LogD (pH = 7.4): -2.398901

供应商提供(Chembridge)

• Log P: 2.2
• LOG S: -3.59
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 3
• H Acceptors: 5
• H Donor: 1