(2R,3R,6R)-3-(3-methoxyphenyl)-5-(6-methylpyridine-2-carbonyl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase ID: 829165
• Molecular Formular: C23H27N3O2
• Molecular Mass: 377.47938
• Monoisotopic Mass: 377.21032712
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc(OC)ccc1)N1CCC2CC1)C(=O)c1nc(ccc1)C
• Canonical SMILES: COc1cccc(c1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1cccc(n1)C
• InChI: InChI=1S/C23H27N3O2/c1-15-5-3-8-20(24-15)23(27)26-14-19(17-6-4-7-18(13-17)28-2)22-21(26)16-9-11-25(22)12-10-16/h3-8,13,16,19,21-22H,9-12,14H2,1-2H3/t19-,21+,22+/m0/s1
• InChIKey: VURAOSDJLUOLSF-KSEOMHKRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,6R)-3-(3-methoxyphenyl)-5-(6-methylpyridine-2-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC Traditional name: (2R,3R,6R)-3-(3-methoxyphenyl)-5-(6-methylpyridine-2-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• Synonyms: (3R*,3aR*,7aR*)-3-(3-methoxyphenyl)-1-[(6-methylpyridin-2-yl)carbonyl]octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.061828103
• LogD (pH = 7.4): 1.7952789
• Log P: 2.3500934
• Molar Refractivity: 108.5039 cm^3
• Polarizability: 42.057518 Å^3
• Polar Surface Area: 45.67 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: 2.46
• LOG S: -4.05
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 3