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

• ChemBase ID: 549315
• Molecular Formular: C21H25N3O
• Molecular Mass: 335.4427
• Monoisotopic Mass: 335.19976244
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1c(OC)cccc1)N1CCC2CC1)c1ccncc1
• Canonical SMILES: COc1ccccc1[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)c1ccncc1
• InChI: InChI=1S/C21H25N3O/c1-25-19-5-3-2-4-17(19)18-14-24(16-6-10-22-11-7-16)20-15-8-12-23(13-9-15)21(18)20/h2-7,10-11,15,18,20-21H,8-9,12-14H2,1H3/t18-,20+,21+/m0/s1
• InChIKey: GCDICYKGDPCTDI-CEWLAPEOSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.3626305
• LogD (pH = 7.4): 0.4970676
• Log P: 2.6429243
• Molar Refractivity: 99.8412 cm^3
• Polarizability: 38.52305 Å^3
• Polar Surface Area: 28.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.18
• LOG S: -3.35
• Polar Surface Area: 28.6 Å^2
• Rotatable Bonds: 3