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

• ChemBase ID: 638001
• Molecular Formular: C20H28N4O3
• Molecular Mass: 372.46132
• Monoisotopic Mass: 372.21614078
• SMILES: [C@@]12([C@H](CN(C1)C(=O)C1CCC1)CN(c1nc(nc(c1)CCC)C)C2)C(=O)O
• Canonical SMILES: CCCc1cc(nc(n1)C)N1C[C@@H]2[C@](C1)(CN(C2)C(=O)C1CCC1)C(=O)O
• InChI: InChI=1S/C20H28N4O3/c1-3-5-16-8-17(22-13(2)21-16)23-9-15-10-24(18(25)14-6-4-7-14)12-20(15,11-23)19(26)27/h8,14-15H,3-7,9-12H2,1-2H3,(H,26,27)/t15-,20-/m0/s1
• InChIKey: XALLPXUTOSUSHE-YWZLYKJASA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9452999
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.07591841
• LogD (pH = 7.4): -0.62651354
• Log P: -0.06441812
• Molar Refractivity: 101.8492 cm^3
• Polarizability: 38.563667 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: 1.75
• LOG S: -3.41
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 5