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

• ChemBase ID: 442457
• 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)Cc1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1CN1C[C@@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1OC
• InChI: InChI=1S/C24H27N3O/c1-28-22-9-5-4-8-20(22)21-16-27(15-19-7-3-2-6-18(19)14-25)23-17-10-12-26(13-11-17)24(21)23/h2-9,17,21,23-24H,10-13,15-16H2,1H3/t21-,23-,24-/m1/s1
• InChIKey: XZAPZYKWGUDRDP-GMKZXUHWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(2R,3S,6R)-3-(2-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]methyl}benzonitrile
• IUPAC Traditional name: 2-{[(2R,3S,6R)-3-(2-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]methyl}benzonitrile
• Synonyms: 2-{[(2R*,3S*,6R*)-3-(2-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0~2,6~]undec-5-yl]methyl}benzonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.16626276
• LogD (pH = 7.4): 1.8128579
• Log P: 3.550046
• Molar Refractivity: 111.8338 cm^3
• Polarizability: 43.49808 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