(3aR,7aS)-2-{[2-(morpholin-4-yl)pyrimidin-5-yl]methyl}-2,3,3a,4,7,7a-hexahydro-1H-isoindole

• ChemBase ID: 760951
• Molecular Formular: C17H24N4O
• Molecular Mass: 300.39866
• Monoisotopic Mass: 300.19501141
• SMILES: c1(ncc(CN2C[C@H]3[C@@H](C2)CC=CC3)cn1)N1CCOCC1
• Canonical SMILES: O1CCN(CC1)c1ncc(cn1)CN1C[C@@H]2[C@H](C1)CC=CC2
• InChI: InChI=1S/C17H24N4O/c1-2-4-16-13-20(12-15(16)3-1)11-14-9-18-17(19-10-14)21-5-7-22-8-6-21/h1-2,9-10,15-16H,3-8,11-13H2/t15-,16+
• InChIKey: HODRCGLXSMTNMT-IYBDPMFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,7aS)-2-{[2-(morpholin-4-yl)pyrimidin-5-yl]methyl}-2,3,3a,4,7,7a-hexahydro-1H-isoindole
• IUPAC Traditional name: (3aR,7aS)-2-{[2-(morpholin-4-yl)pyrimidin-5-yl]methyl}-1,3,3a,4,7,7a-hexahydroisoindole
• Synonyms: (3aR*,7aS*)-2-{[2-(4-morpholinyl)-5-pyrimidinyl]methyl}-2,3,3a,4,7,7a-hexahydro-1H-isoindole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.4857643
• LogD (pH = 7.4): 0.062419657
• Log P: 1.7586945
• Molar Refractivity: 89.7147 cm^3
• Polarizability: 33.404617 Å^3
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.77
• LOG S: -1.9
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 3