(1R,2R,6S,7S)-4-[6-(morpholin-4-yl)pyrimidin-4-yl]-4-azatricyclo[5.2.1.02,6]decane

• ChemBase ID: 580596
• Molecular Formular: C17H24N4O
• Molecular Mass: 300.39866
• Monoisotopic Mass: 300.19501141
• SMILES: N1(c2cc(N3CCOCC3)ncn2)C[C@@H]2[C@H](C1)[C@H]1C[C@@H]2CC1
• Canonical SMILES: O1CCN(CC1)c1ncnc(c1)N1C[C@@H]2[C@H](C1)[C@H]1C[C@@H]2CC1
• InChI: InChI=1S/C17H24N4O/c1-2-13-7-12(1)14-9-21(10-15(13)14)17-8-16(18-11-19-17)20-3-5-22-6-4-20/h8,11-15H,1-7,9-10H2/t12-,13+,14-,15+
• InChIKey: XYNMNQBTLIHKFB-NMWPEEMBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,6S,7S)-4-[6-(morpholin-4-yl)pyrimidin-4-yl]-4-azatricyclo[5.2.1.0^2,^6]decane
• IUPAC Traditional name: (1R,2R,6S,7S)-4-[6-(morpholin-4-yl)pyrimidin-4-yl]-4-azatricyclo[5.2.1.0^2,^6]decane
• Synonyms: (1R*,2R*,6S*,7S*)-4-[6-(4-morpholinyl)-4-pyrimidinyl]-4-azatricyclo[5.2.1.0~2,6~]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.1757654
• LogD (pH = 7.4): 2.3539174
• Log P: 2.463136
• Molar Refractivity: 87.859 cm^3
• Polarizability: 32.53147 Å^3
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.11
• LOG S: -3.19
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 2