6-[(2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]pyridine-2-carbonitrile

• ChemBase ID: 478535
• Molecular Formular: C22H22N4O2
• Molecular Mass: 374.43568
• Monoisotopic Mass: 374.17427596
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc3c(OCO3)cc1)N1CCC2CC1)c1nc(C#N)ccc1
• Canonical SMILES: N#Cc1cccc(n1)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H22N4O2/c23-11-16-2-1-3-20(24-16)26-12-17(15-4-5-18-19(10-15)28-13-27-18)22-21(26)14-6-8-25(22)9-7-14/h1-5,10,14,17,21-22H,6-9,12-13H2/t17-,21+,22+/m0/s1
• InChIKey: NUUSVVOPNPLEDC-MTNREXPMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]pyridine-2-carbonitrile
• IUPAC Traditional name: 6-[(2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]pyridine-2-carbonitrile
• Synonyms: 6-[(3R*,3aR*,7aR*)-3-(1,3-benzodioxol-5-yl)hexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]pyridine-2-carbonitrile

CALCULATED PROPERTIES

JChem

• Polarizability: 40.30031 Å^3
• Polar Surface Area: 61.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.4452079
• LogD (pH = 7.4): 2.2070916
• Log P: 3.2602332
• Molar Refractivity: 104.808 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 61.62 Å^2
• Rotatable Bonds: 2
• H Acceptors: 5
• H Donor: 0
• Log P: 3.0
• LOG S: -3.75