(1R,2R,6S,7S)-4-[5-(morpholine-4-carbonyl)pyridin-2-yl]-4-azatricyclo[5.2.1.02,6]decane

• ChemBase ID: 716747
• Molecular Formular: C19H25N3O2
• Molecular Mass: 327.4207
• Monoisotopic Mass: 327.19467706
• SMILES: N1(C[C@@H]2[C@H](C1)[C@H]1C[C@@H]2CC1)c1ncc(C(=O)N2CCOCC2)cc1
• Canonical SMILES: O=C(c1ccc(nc1)N1C[C@@H]2[C@H](C1)[C@H]1C[C@@H]2CC1)N1CCOCC1
• InChI: InChI=1S/C19H25N3O2/c23-19(21-5-7-24-8-6-21)15-3-4-18(20-10-15)22-11-16-13-1-2-14(9-13)17(16)12-22/h3-4,10,13-14,16-17H,1-2,5-9,11-12H2/t13-,14+,16-,17+
• InChIKey: ZFUHRPGTVWDVOP-MDBPOYHNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,6S,7S)-4-[5-(morpholine-4-carbonyl)pyridin-2-yl]-4-azatricyclo[5.2.1.0^2,^6]decane
• IUPAC Traditional name: (1R,2R,6S,7S)-4-[5-(morpholine-4-carbonyl)pyridin-2-yl]-4-azatricyclo[5.2.1.0^2,^6]decane
• Synonyms: (1R*,2R*,6S*,7S*)-4-[5-(4-morpholinylcarbonyl)-2-pyridinyl]-4-azatricyclo[5.2.1.0~2,6~]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.678332
• LogD (pH = 7.4): 1.7632585
• Log P: 1.764465
• Molar Refractivity: 93.1675 cm^3
• Polarizability: 35.12857 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: 1.21
• LOG S: -2.62
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 2