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

• ChemBase ID: 859099
• Molecular Formular: C22H25N3O3
• Molecular Mass: 379.4522
• Monoisotopic Mass: 379.18959168
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc(OC)ccc1)N1CCC2CC1)C(=O)c1ncc(cc1)O
• Canonical SMILES: COc1cccc(c1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1ccc(cn1)O
• InChI: InChI=1S/C22H25N3O3/c1-28-17-4-2-3-15(11-17)18-13-25(22(27)19-6-5-16(26)12-23-19)20-14-7-9-24(10-8-14)21(18)20/h2-6,11-12,14,18,20-21,26H,7-10,13H2,1H3/t18-,20+,21+/m0/s1
• InChIKey: XQIDHELEDWCJPW-CEWLAPEOSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 1.272214
• Log P: 1.3530216
• Molar Refractivity: 105.8933 cm^3
• Polarizability: 40.90143 Å^3
• Polar Surface Area: 65.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 7.4844985
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.3166565

供应商提供(Chembridge)

• Log P: 2.28
• LOG S: -3.91
• Polar Surface Area: 65.9 Å^2
• Rotatable Bonds: 3
• H Acceptors: 5
• H Donor: 1