(3aS,6aS)-2-(2-aminopyrimidin-4-yl)-5-cyclopentyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 405341
• Molecular Formular: C16H23N5O2
• Molecular Mass: 317.38612
• Monoisotopic Mass: 317.185175
• SMILES: [C@@]12([C@H](CN(c3nc(ncc3)N)C1)CN(C2)C1CCCC1)C(=O)O
• Canonical SMILES: Nc1nccc(n1)N1C[C@H]2[C@@](C1)(CN(C2)C1CCCC1)C(=O)O
• InChI: InChI=1S/C16H23N5O2/c17-15-18-6-5-13(19-15)21-8-11-7-20(12-3-1-2-4-12)9-16(11,10-21)14(22)23/h5-6,11-12H,1-4,7-10H2,(H,22,23)(H2,17,18,19)/t11-,16-/m0/s1
• InChIKey: MOFCUUNKKPHJKO-ZBEGNZNMSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0757923
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -2.8023028
• LogD (pH = 7.4): -1.7249818
• Log P: -1.52527
• Molar Refractivity: 88.1936 cm^3
• Polarizability: 32.802265 Å^3
• Polar Surface Area: 95.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.22
• LOG S: -4.63
• Polar Surface Area: 95.58 Å^2
• Rotatable Bonds: 3