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

• ChemBase ID: 354859
• Molecular Formular: C15H24N4O
• Molecular Mass: 276.37726
• Monoisotopic Mass: 276.19501141
• SMILES: c1(N2C[C@]3([C@@H](C2)CCC3)CO)nc(nc(c1C)CC)N
• Canonical SMILES: OC[C@]12CCC[C@@H]2CN(C1)c1nc(N)nc(c1C)CC
• InChI: InChI=1S/C15H24N4O/c1-3-12-10(2)13(18-14(16)17-12)19-7-11-5-4-6-15(11,8-19)9-20/h11,20H,3-9H2,1-2H3,(H2,16,17,18)/t11-,15+/m1/s1
• InChIKey: KKNLRNOOJCQCRP-ABAIWWIYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.059021
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.44139442
• LogD (pH = 7.4): 1.7481202
• Log P: 2.1612399
• Molar Refractivity: 81.8262 cm^3
• Polarizability: 30.082369 Å^3
• Polar Surface Area: 75.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.88
• LOG S: -3.24
• Polar Surface Area: 75.27 Å^2
• Rotatable Bonds: 3