(3aS,6aS)-5-(6-methyl-2-phenylpyrimidin-4-yl)-1-oxo-2-propyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 574862
• Molecular Formular: C21H24N4O3
• Molecular Mass: 380.44026
• Monoisotopic Mass: 380.18484065
• SMILES: [C@]12([C@H](C(=O)N(C2)CCC)CN(c2nc(nc(c2)C)c2ccccc2)C1)C(=O)O
• Canonical SMILES: CCCN1C[C@@]2([C@H](C1=O)CN(C2)c1cc(C)nc(n1)c1ccccc1)C(=O)O
• InChI: InChI=1S/C21H24N4O3/c1-3-9-24-12-21(20(27)28)13-25(11-16(21)19(24)26)17-10-14(2)22-18(23-17)15-7-5-4-6-8-15/h4-8,10,16H,3,9,11-13H2,1-2H3,(H,27,28)/t16-,21+/m0/s1
• InChIKey: FBRKQMZQMOTVRJ-HRAATJIYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-5-(6-methyl-2-phenylpyrimidin-4-yl)-1-oxo-2-propyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aS,6aS)-5-(6-methyl-2-phenylpyrimidin-4-yl)-1-oxo-2-propyl-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aS*,6aS*)-5-(6-methyl-2-phenylpyrimidin-4-yl)-1-oxo-2-propylhexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0580134
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.8747444
• LogD (pH = 7.4): -0.11752064
• Log P: 0.9058053
• Molar Refractivity: 116.0824 cm^3
• Polarizability: 40.39828 Å^3
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.3
• LOG S: -3.94
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 5