(3aS,6aS)-2-benzyl-5-(2-methyl-5-propylpyrimidin-4-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 343435
• Molecular Formular: C22H28N4O2
• Molecular Mass: 380.48332
• Monoisotopic Mass: 380.22122616
• SMILES: [C@@]12([C@H](CN(c3nc(ncc3CCC)C)C1)CN(C2)Cc1ccccc1)C(=O)O
• Canonical SMILES: CCCc1cnc(nc1N1C[C@H]2[C@@](C1)(CN(C2)Cc1ccccc1)C(=O)O)C
• InChI: InChI=1S/C22H28N4O2/c1-3-7-18-10-23-16(2)24-20(18)26-13-19-12-25(11-17-8-5-4-6-9-17)14-22(19,15-26)21(27)28/h4-6,8-10,19H,3,7,11-15H2,1-2H3,(H,27,28)/t19-,22-/m0/s1
• InChIKey: FNFLGBQRLRGAOJ-UGKGYDQZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2701662
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.2771311
• LogD (pH = 7.4): 0.8466063
• Log P: 0.85113245
• Molar Refractivity: 110.6142 cm^3
• Polarizability: 41.790394 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.9
• LOG S: -6.52
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 6