[(3aS,6aS)-2-(2-amino-5-methylpyrimidin-4-yl)-octahydrocyclopenta[c]pyrrol-3a-yl]methanol

• ChemBase ID: 822500
• Molecular Formular: C13H20N4O
• Molecular Mass: 248.3241
• Monoisotopic Mass: 248.16371128
• SMILES: N1(c2nc(ncc2C)N)C[C@]2([C@@H](C1)CCC2)CO
• Canonical SMILES: OC[C@]12CCC[C@@H]2CN(C1)c1nc(N)ncc1C
• InChI: InChI=1S/C13H20N4O/c1-9-5-15-12(14)16-11(9)17-6-10-3-2-4-13(10,7-17)8-18/h5,10,18H,2-4,6-8H2,1H3,(H2,14,15,16)/t10-,13+/m1/s1
• InChIKey: DLZMWVNZKFEYKX-MFKMUULPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3aS,6aS)-2-(2-amino-5-methylpyrimidin-4-yl)-octahydrocyclopenta[c]pyrrol-3a-yl]methanol
• IUPAC Traditional name: [(3aS,6aS)-2-(2-amino-5-methylpyrimidin-4-yl)-hexahydrocyclopenta[c]pyrrol-3a-yl]methanol
• Synonyms: [(3aS*,6aS*)-2-(2-amino-5-methylpyrimidin-4-yl)hexahydrocyclopenta[c]pyrrol-3a(1H)-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.05866
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.09254745
• LogD (pH = 7.4): 1.1639882
• Log P: 1.3293339
• Molar Refractivity: 72.6078 cm^3
• Polarizability: 26.484282 Å^3
• Polar Surface Area: 75.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.89
• LOG S: -2.15
• Polar Surface Area: 75.27 Å^2
• Rotatable Bonds: 2