2-[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]benzonitrile

• ChemBase ID: 784696
• Molecular Formular: C23H22FN3O
• Molecular Mass: 375.4386832
• Monoisotopic Mass: 375.17469056
• SMILES: N1(C(=O)c2c(C#N)cccc2)[C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)F)N1CCC2CC1
• Canonical SMILES: N#Cc1ccccc1C(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc(cc1)F
• InChI: InChI=1S/C23H22FN3O/c24-18-7-5-15(6-8-18)20-14-27(21-16-9-11-26(12-10-16)22(20)21)23(28)19-4-2-1-3-17(19)13-25/h1-8,16,20-22H,9-12,14H2/t20-,21+,22+/m0/s1
• InChIKey: FCHKUMSHZGYYFH-BHDDXSALSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.82147956
• LogD (pH = 7.4): 2.5741258
• Log P: 3.2070148
• Molar Refractivity: 105.9161 cm^3
• Polarizability: 40.15153 Å^3
• Polar Surface Area: 47.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.22
• LOG S: -4.1
• Polar Surface Area: 47.34 Å^2
• Rotatable Bonds: 2