2-{[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl}benzonitrile

• ChemBase ID: 682023
• Molecular Formular: C24H27N3O
• Molecular Mass: 373.49068
• Monoisotopic Mass: 373.2154125
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1)Cc1c(C#N)cccc1
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)Cc1ccccc1C#N
• InChI: InChI=1S/C24H27N3O/c1-28-21-8-6-17(7-9-21)22-16-27(15-20-5-3-2-4-19(20)14-25)23-18-10-12-26(13-11-18)24(22)23/h2-9,18,22-24H,10-13,15-16H2,1H3/t22-,23+,24+/m0/s1
• InChIKey: GGXJTTZLTLSCNA-RBZQAINGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]methyl}benzonitrile
• IUPAC Traditional name: 2-{[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]methyl}benzonitrile
• Synonyms: 2-{[(3R*,3aR*,7aR*)-3-(4-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): 0.03913258
• LogD (pH = 7.4): 1.6079587
• Log P: 3.550046
• Molar Refractivity: 111.8338 cm^3
• Polarizability: 43.496502 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