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

• ChemBase ID: 551932
• Molecular Formular: C22H25N3O3
• Molecular Mass: 379.4522
• Monoisotopic Mass: 379.18959168
• SMILES: N1(C(=O)c2c(nccc2)O)[C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1cccnc1O
• InChI: InChI=1S/C22H25N3O3/c1-28-16-6-4-14(5-7-16)18-13-25(22(27)17-3-2-10-23-21(17)26)19-15-8-11-24(12-9-15)20(18)19/h2-7,10,15,18-20H,8-9,11-13H2,1H3,(H,23,26)/t18-,19+,20+/m0/s1
• InChIKey: CGBKJVLRURFYAK-XUVXKRRUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carbonyl]pyridin-2-ol
• IUPAC Traditional name: 3-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carbonyl]pyridin-2-ol
• Synonyms: 3-{[(3R*,3aR*,7aR*)-3-(4-methoxyphenyl)hexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]carbonyl}pyridin-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.016768
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.36359876
• LogD (pH = 7.4): 2.1192136
• Log P: 2.773765
• Molar Refractivity: 106.5788 cm^3
• Polarizability: 40.901413 Å^3
• Polar Surface Area: 65.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.08
• LOG S: -2.89
• Polar Surface Area: 65.9 Å^2
• Rotatable Bonds: 3