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

• ChemBase ID: 671050
• Molecular Formular: C20H30N4O2
• Molecular Mass: 358.4778
• Monoisotopic Mass: 358.23687622
• SMILES: [C@]12([C@@H](CN(c3nc(nc(c3)CCC)C)C1)CN(C2)CC1CCC1)C(=O)O
• Canonical SMILES: CCCc1cc(nc(n1)C)N1C[C@@H]2[C@](C1)(CN(C2)CC1CCC1)C(=O)O
• InChI: InChI=1S/C20H30N4O2/c1-3-5-17-8-18(22-14(2)21-17)24-11-16-10-23(9-15-6-4-7-15)12-20(16,13-24)19(25)26/h8,15-16H,3-7,9-13H2,1-2H3,(H,25,26)/t16-,20-/m1/s1
• InChIKey: VXYWVJYNXMLTOM-OXQOHEQNSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 3.1562612
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.9701435
• LogD (pH = 7.4): 0.15892617
• Log P: 0.22499754
• Molar Refractivity: 102.1208 cm^3
• Polarizability: 38.843597 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 6

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.88
• LOG S: -6.34
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 6