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

• ChemBase ID: 516879
• Molecular Formular: C22H27N3O
• Molecular Mass: 349.46928
• Monoisotopic Mass: 349.2154125
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1c(OC)cccc1)N1CCC2CC1)Cc1ccncc1
• Canonical SMILES: COc1ccccc1[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)Cc1ccncc1
• InChI: InChI=1S/C22H27N3O/c1-26-20-5-3-2-4-18(20)19-15-25(14-16-6-10-23-11-7-16)21-17-8-12-24(13-9-17)22(19)21/h2-7,10-11,17,19,21-22H,8-9,12-15H2,1H3/t19-,21+,22+/m0/s1
• InChIKey: KVVFMQHHVSFZNZ-KSEOMHKRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.135243
• LogD (pH = 7.4): 0.19362101
• Log P: 2.4762774
• Molar Refractivity: 103.9553 cm^3
• Polarizability: 40.763844 Å^3
• Polar Surface Area: 28.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.1
• LOG S: -1.23
• Polar Surface Area: 28.6 Å^2
• Rotatable Bonds: 4