(3aR,5R,6S,7aS)-2-[4-(ethylamino)pyrimidin-2-yl]-octahydro-1H-isoindole-5,6-diol

• ChemBase ID: 708400
• Molecular Formular: C14H22N4O2
• Molecular Mass: 278.35008
• Monoisotopic Mass: 278.17427596
• SMILES: c1(N2C[C@@H]3[C@H](C2)C[C@H]([C@H](C3)O)O)nc(ccn1)NCC
• Canonical SMILES: CCNc1ccnc(n1)N1C[C@@H]2[C@H](C1)C[C@H]([C@H](C2)O)O
• InChI: InChI=1S/C14H22N4O2/c1-2-15-13-3-4-16-14(17-13)18-7-9-5-11(19)12(20)6-10(9)8-18/h3-4,9-12,19-20H,2,5-8H2,1H3,(H,15,16,17)/t9-,10+,11+,12-
• InChIKey: WMTXVEODJBHMFO-IWDIQUIJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,5R,6S,7aS)-2-[4-(ethylamino)pyrimidin-2-yl]-octahydro-1H-isoindole-5,6-diol
• IUPAC Traditional name: (3aR,5R,6S,7aS)-2-[4-(ethylamino)pyrimidin-2-yl]-octahydroisoindole-5,6-diol
• Synonyms: (3aR*,5R*,6S*,7aS*)-2-[4-(ethylamino)-2-pyrimidinyl]octahydro-1H-isoindole-5,6-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.8972
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.8561972
• LogD (pH = 7.4): 0.2093951
• Log P: 0.36014137
• Molar Refractivity: 79.2678 cm^3
• Polarizability: 29.040747 Å^3
• Polar Surface Area: 81.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.57
• LOG S: -2.57
• Polar Surface Area: 81.51 Å^2
• Rotatable Bonds: 3