(2R,3R,6R)-3-(4-methoxyphenyl)-5-(6-methylpyridine-3-carbonyl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase ID: 784654
• Molecular Formular: C23H27N3O2
• Molecular Mass: 377.47938
• Monoisotopic Mass: 377.21032712
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1)C(=O)c1cnc(cc1)C
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1ccc(nc1)C
• InChI: InChI=1S/C23H27N3O2/c1-15-3-4-18(13-24-15)23(27)26-14-20(16-5-7-19(28-2)8-6-16)22-21(26)17-9-11-25(22)12-10-17/h3-8,13,17,20-22H,9-12,14H2,1-2H3/t20-,21+,22+/m0/s1
• InChIKey: WMKZIICTVNOTSE-BHDDXSALSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.5624934
• LogD (pH = 7.4): 1.2232162
• Log P: 1.9642432
• Molar Refractivity: 108.8759 cm^3
• Polarizability: 42.05228 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: 2.17
• LOG S: -3.81
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 3