3-{[(2R,3R,6R)-3-(2-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl}benzonitrile

• ChemBase ID: 549245
• Molecular Formular: C24H27N3O
• Molecular Mass: 373.49068
• Monoisotopic Mass: 373.2154125
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1c(OC)cccc1)N1CCC2CC1)Cc1cc(C#N)ccc1
• Canonical SMILES: COc1ccccc1[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)Cc1cccc(c1)C#N
• InChI: InChI=1S/C24H27N3O/c1-28-22-8-3-2-7-20(22)21-16-27(15-18-6-4-5-17(13-18)14-25)23-19-9-11-26(12-10-19)24(21)23/h2-8,13,19,21,23-24H,9-12,15-16H2,1H3/t21-,23+,24+/m0/s1
• InChIKey: RORJCUQIMACIIZ-QPTUXGOLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.05014296
• LogD (pH = 7.4): 1.3209221
• Log P: 3.550046
• Molar Refractivity: 111.8338 cm^3
• Polarizability: 43.49775 Å^3
• Polar Surface Area: 39.5 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: 3.03
• LOG S: -3.77
• Polar Surface Area: 39.5 Å^2
• Rotatable Bonds: 4