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

• ChemBase ID: 373746
• Molecular Formular: C22H25N3O2
• Molecular Mass: 363.4528
• Monoisotopic Mass: 363.19467706
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccccc1)N1CCC2CC1)C(=O)c1cc(ncc1)OC
• Canonical SMILES: COc1nccc(c1)C(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1
• InChI: InChI=1S/C22H25N3O2/c1-27-19-13-17(7-10-23-19)22(26)25-14-18(15-5-3-2-4-6-15)21-20(25)16-8-11-24(21)12-9-16/h2-7,10,13,16,18,20-21H,8-9,11-12,14H2,1H3/t18-,20+,21+/m0/s1
• InChIKey: XPVGYFCGFKNNLM-CEWLAPEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,6R)-5-(2-methoxypyridine-4-carbonyl)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC Traditional name: (2R,3R,6R)-5-(2-methoxypyridine-4-carbonyl)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• Synonyms: (3R*,3aR*,7aR*)-1-(2-methoxyisonicotinoyl)-3-phenyloctahydro-4,7-ethanopyrrolo[3,2-b]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.18948314
• LogD (pH = 7.4): 1.5845125
• Log P: 2.4273305
• Molar Refractivity: 104.5979 cm^3
• Polarizability: 40.291588 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: 2.95
• LOG S: -4.37
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 3