[(3aS,6aS)-2-[2-(ethylamino)pyrimidine-5-carbonyl]-octahydrocyclopenta[c]pyrrol-3a-yl]methanol

• ChemBase ID: 442307
• Molecular Formular: C15H22N4O2
• Molecular Mass: 290.36078
• Monoisotopic Mass: 290.17427596
• SMILES: N1(C(=O)c2cnc(nc2)NCC)C[C@]2([C@@H](C1)CCC2)CO
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N1C[C@@H]2[C@@](C1)(CO)CCC2
• InChI: InChI=1S/C15H22N4O2/c1-2-16-14-17-6-11(7-18-14)13(21)19-8-12-4-3-5-15(12,9-19)10-20/h6-7,12,20H,2-5,8-10H2,1H3,(H,16,17,18)/t12-,15+/m1/s1
• InChIKey: FFPNMSSHWTZZLD-DOMZBBRYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3aS,6aS)-2-[2-(ethylamino)pyrimidine-5-carbonyl]-octahydrocyclopenta[c]pyrrol-3a-yl]methanol
• IUPAC Traditional name: [(3aS,6aS)-2-[2-(ethylamino)pyrimidine-5-carbonyl]-hexahydrocyclopenta[c]pyrrol-3a-yl]methanol
• Synonyms: [(3aS*,6aS*)-2-{[2-(ethylamino)-5-pyrimidinyl]carbonyl}hexahydrocyclopenta[c]pyrrol-3a(1H)-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.870152
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.06982824
• LogD (pH = 7.4): 0.069914445
• Log P: 0.06991556
• Molar Refractivity: 81.9383 cm^3
• Polarizability: 30.125866 Å^3
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.84
• LOG S: -1.91
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 4