2-[(2R,3R,6R)-3-(2-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]benzonitrile

• ChemBase ID: 584633
• Molecular Formular: C24H25N3O2
• Molecular Mass: 387.4742
• Monoisotopic Mass: 387.19467706
• SMILES: N1(C(=O)c2c(C#N)cccc2)[C@H]2[C@@H]([C@@H](C1)c1c(OC)cccc1)N1CCC2CC1
• Canonical SMILES: COc1ccccc1[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1ccccc1C#N
• InChI: InChI=1S/C24H25N3O2/c1-29-21-9-5-4-8-19(21)20-15-27(22-16-10-12-26(13-11-16)23(20)22)24(28)18-7-3-2-6-17(18)14-25/h2-9,16,20,22-23H,10-13,15H2,1H3/t20-,22+,23+/m0/s1
• InChIKey: HSAOOYGBSLAFEV-MDNUFGMLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.6114721
• LogD (pH = 7.4): 2.3464463
• Log P: 2.9066415
• Molar Refractivity: 112.1629 cm^3
• Polarizability: 43.017303 Å^3
• Polar Surface Area: 56.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.09
• LOG S: -4.08
• Polar Surface Area: 56.57 Å^2
• Rotatable Bonds: 3