(1R,2S,6R,7S)-4-[5-(morpholine-4-carbonyl)pyridin-2-yl]-4-azatricyclo[5.2.2.02,6]undecane

• ChemBase ID: 337991
• Molecular Formular: C20H27N3O2
• Molecular Mass: 341.44728
• Monoisotopic Mass: 341.21032712
• SMILES: N1(C[C@H]2[C@@H](C1)[C@H]1CC[C@@H]2CC1)c1ncc(C(=O)N2CCOCC2)cc1
• Canonical SMILES: O=C(c1ccc(nc1)N1C[C@@H]2[C@H](C1)[C@@H]1CC[C@H]2CC1)N1CCOCC1
• InChI: InChI=1S/C20H27N3O2/c24-20(22-7-9-25-10-8-22)16-5-6-19(21-11-16)23-12-17-14-1-2-15(4-3-14)18(17)13-23/h5-6,11,14-15,17-18H,1-4,7-10,12-13H2/t14-,15+,17-,18+
• InChIKey: YRIHVGKGSLOVHP-LVYXFOGZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S,6R,7S)-4-[5-(morpholine-4-carbonyl)pyridin-2-yl]-4-azatricyclo[5.2.2.0^2,^6]undecane
• IUPAC Traditional name: (1R,2S,6R,7S)-4-[5-(morpholine-4-carbonyl)pyridin-2-yl]-4-azatricyclo[5.2.2.0^2,^6]undecane
• Synonyms: (1R*,2R*,6S*,7S*)-4-[5-(4-morpholinylcarbonyl)-2-pyridinyl]-4-azatricyclo[5.2.2.0~2,6~]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1229007
• LogD (pH = 7.4): 2.207827
• Log P: 2.2090335
• Molar Refractivity: 97.7685 cm^3
• Polarizability: 36.9669 Å^3
• Polar Surface Area: 45.67 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: 1.77
• LOG S: -3.2
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 2