2-[(2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]pyridine-4-carbonitrile

• ChemBase ID: 325874
• 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)c1nccc(C#N)c1
• Canonical SMILES: N#Cc1ccnc(c1)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H22N4O2/c23-11-14-3-6-24-20(9-14)26-12-17(16-1-2-18-19(10-16)28-13-27-18)22-21(26)15-4-7-25(22)8-5-15/h1-3,6,9-10,15,17,21-22H,4-5,7-8,12-13H2/t17-,21+,22+/m0/s1
• InChIKey: HJYVXNHYOYYNBF-MTNREXPMSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.101839066
• LogD (pH = 7.4): 1.869054
• Log P: 2.8743827
• Molar Refractivity: 105.18 cm^3
• Polarizability: 40.29427 Å^3
• Polar Surface Area: 61.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.89
• LOG S: -3.65
• Polar Surface Area: 61.62 Å^2
• Rotatable Bonds: 2