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

• ChemBase ID: 578372
• Molecular Formular: C24H25N3O2
• Molecular Mass: 387.4742
• Monoisotopic Mass: 387.19467706
• SMILES: N1([C@H]2[C@@H]([C@H](C1)c1cc3c(OCO3)cc1)N1CCC2CC1)Cc1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1CN1C[C@@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C24H25N3O2/c25-12-18-3-1-2-4-19(18)13-27-14-20(17-5-6-21-22(11-17)29-15-28-21)24-23(27)16-7-9-26(24)10-8-16/h1-6,11,16,20,23-24H,7-10,13-15H2/t20-,23-,24-/m1/s1
• InChIKey: USVUXAOUZRVRAW-AGILITTLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.049063504
• LogD (pH = 7.4): 1.7370121
• Log P: 3.3309507
• Molar Refractivity: 111.1375 cm^3
• Polarizability: 43.418865 Å^3
• Polar Surface Area: 48.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.97
• LOG S: -3.82
• Polar Surface Area: 48.73 Å^2
• Rotatable Bonds: 3