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

• ChemBase ID: 792661
• Molecular Formular: C21H20F2N4
• Molecular Mass: 366.4071064
• Monoisotopic Mass: 366.1656031
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1c(c(F)ccc1)F)N1CCC2CC1)c1nc(C#N)ccc1
• Canonical SMILES: N#Cc1cccc(n1)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1F)F
• InChI: InChI=1S/C21H20F2N4/c22-17-5-2-4-15(19(17)23)16-12-27(18-6-1-3-14(11-24)25-18)20-13-7-9-26(10-8-13)21(16)20/h1-6,13,16,20-21H,7-10,12H2/t16-,20+,21+/m0/s1
• InChIKey: YEMSVWVRVSCATM-ZLGUVYLKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7297494
• LogD (pH = 7.4): 3.4384117
• Log P: 3.9224036
• Molar Refractivity: 99.4739 cm^3
• Polarizability: 37.173767 Å^3
• Polar Surface Area: 43.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.15
• LOG S: -3.82
• Polar Surface Area: 43.16 Å^2
• Rotatable Bonds: 2