2-methoxy-1-[(2R,3R,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]ethan-1-one

• ChemBase ID: 432736
• Molecular Formular: C18H24N2O2
• Molecular Mass: 300.39536
• Monoisotopic Mass: 300.18377802
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccccc1)N1CCC2CC1)C(=O)COC
• Canonical SMILES: COCC(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1
• InChI: InChI=1S/C18H24N2O2/c1-22-12-16(21)20-11-15(13-5-3-2-4-6-13)18-17(20)14-7-9-19(18)10-8-14/h2-6,14-15,17-18H,7-12H2,1H3/t15-,17+,18+/m0/s1
• InChIKey: TXLKRWNWWNJRFP-CGTJXYLNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-1-[(2R,3R,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]ethan-1-one
• IUPAC Traditional name: 2-methoxy-1-[(2R,3R,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]ethanone
• Synonyms: (3R*,3aR*,7aR*)-1-(methoxyacetyl)-3-phenyloctahydro-4,7-ethanopyrrolo[3,2-b]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.781923
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.5501044
• LogD (pH = 7.4): 0.2208494
• Log P: 1.1799207
• Molar Refractivity: 85.761 cm^3
• Polarizability: 33.665573 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.09
• LOG S: -3.18
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 3