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

• ChemBase ID: 847544
• Molecular Formular: C23H24N4O2
• Molecular Mass: 388.46226
• Monoisotopic Mass: 388.18992603
• SMILES: N1(c2c(C#N)ccc(n2)C)[C@H]2[C@@H]([C@@H](C1)c1cc3c(OCO3)cc1)N1CCC2CC1
• Canonical SMILES: N#Cc1ccc(nc1N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C23H24N4O2/c1-14-2-3-17(11-24)23(25-14)27-12-18(16-4-5-19-20(10-16)29-13-28-19)22-21(27)15-6-8-26(22)9-7-15/h2-5,10,15,18,21-22H,6-9,12-13H2,1H3/t18-,21+,22+/m0/s1
• InChIKey: LOSTVYDAJAOTNO-VLCRHTCISA-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]-6-methylpyridine-3-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]-6-methylpyridine-3-carbonitrile
• Synonyms: 2-[(3R*,3aR*,7aR*)-3-(1,3-benzodioxol-5-yl)hexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]-6-methylnicotinonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.40833867
• LogD (pH = 7.4): 2.1821737
• Log P: 3.005753
• Molar Refractivity: 109.7715 cm^3
• Polarizability: 42.060307 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: 3.63
• LOG S: -4.39
• Polar Surface Area: 61.62 Å^2
• Rotatable Bonds: 2