(3aR,6aR)-2-(2-methoxyethyl)-5-(9H-purin-6-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 750247
• Molecular Formular: C15H20N6O3
• Molecular Mass: 332.3577
• Monoisotopic Mass: 332.15968853
• SMILES: [C@]12([C@@H](CN(c3c4c([nH]cn4)ncn3)C1)CN(C2)CCOC)C(=O)O
• Canonical SMILES: COCCN1C[C@H]2[C@@](C1)(CN(C2)c1ncnc2c1nc[nH]2)C(=O)O
• InChI: InChI=1S/C15H20N6O3/c1-24-3-2-20-4-10-5-21(7-15(10,6-20)14(22)23)13-11-12(17-8-16-11)18-9-19-13/h8-10H,2-7H2,1H3,(H,22,23)(H,16,17,18,19)/t10-,15-/m1/s1
• InChIKey: BAQHITLMYDNZLE-MEBBXXQBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aR)-2-(2-methoxyethyl)-5-(9H-purin-6-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aR,6aR)-2-(2-methoxyethyl)-5-(9H-purin-6-yl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aR*,6aR*)-2-(2-methoxyethyl)-5-(9H-purin-6-yl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0366297
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -3.1926088
• LogD (pH = 7.4): -3.1217785
• Log P: -3.1204174
• Molar Refractivity: 87.0406 cm^3
• Polarizability: 33.102505 Å^3
• Polar Surface Area: 107.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 0.2
• LOG S: -5.17
• Polar Surface Area: 107.47 Å^2
• Rotatable Bonds: 5