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

• ChemBase ID: 818508
• Molecular Formular: C23H24FN3
• Molecular Mass: 361.4551632
• Monoisotopic Mass: 361.195426
• SMILES: N1([C@H]2[C@@H]([C@H](C1)c1ccc(cc1)F)N1CCC2CC1)Cc1cc(C#N)ccc1
• Canonical SMILES: N#Cc1cccc(c1)CN1C[C@@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc(cc1)F
• InChI: InChI=1S/C23H24FN3/c24-20-6-4-18(5-7-20)21-15-27(14-17-3-1-2-16(12-17)13-25)22-19-8-10-26(11-9-19)23(21)22/h1-7,12,19,21-23H,8-11,14-15H2/t21-,22-,23-/m1/s1
• InChIKey: LRCIORZBLBQKJE-DNVJHFABSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(2R,3S,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]methyl}benzonitrile
• IUPAC Traditional name: 3-{[(2R,3S,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]methyl}benzonitrile
• Synonyms: 3-{[(2R*,3S*,6R*)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.0~2,6~]undec-5-yl]methyl}benzonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.21026494
• LogD (pH = 7.4): 1.5465912
• Log P: 3.850419
• Molar Refractivity: 105.587 cm^3
• Polarizability: 40.606102 Å^3
• Polar Surface Area: 30.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.16
• LOG S: -3.79
• Polar Surface Area: 30.27 Å^2
• Rotatable Bonds: 3