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

• ChemBase ID: 853194
• Molecular Formular: C22H25N3O2
• Molecular Mass: 363.4528
• Monoisotopic Mass: 363.19467706
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1)C(=O)c1ccncc1
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1ccncc1
• InChI: InChI=1S/C22H25N3O2/c1-27-18-4-2-15(3-5-18)19-14-25(22(26)17-6-10-23-11-7-17)20-16-8-12-24(13-9-16)21(19)20/h2-7,10-11,16,19-21H,8-9,12-14H2,1H3/t19-,20+,21+/m0/s1
• InChIKey: RRHOPUFNVORONM-PWRODBHTSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.6798119
• LogD (pH = 7.4): 1.0907013
• Log P: 1.832873
• Molar Refractivity: 104.2844 cm^3
• Polarizability: 40.28631 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: 1.62
• LOG S: -3.23
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 3