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

• ChemBase ID: 445898
• Molecular Formular: C21H20F2N4
• Molecular Mass: 366.4071064
• Monoisotopic Mass: 366.1656031
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc(cc(c1)F)F)N1CCC2CC1)c1c(C#N)cccn1
• Canonical SMILES: N#Cc1cccnc1N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cc(F)cc(c1)F
• InChI: InChI=1S/C21H20F2N4/c22-16-8-15(9-17(23)10-16)18-12-27(21-14(11-24)2-1-5-25-21)19-13-3-6-26(7-4-13)20(18)19/h1-2,5,8-10,13,18-20H,3-4,6-7,12H2/t18-,19+,20+/m0/s1
• InChIKey: VLZFYNTWYWVZRT-XUVXKRRUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5665714
• LogD (pH = 7.4): 3.1948228
• Log P: 3.5365531
• Molar Refractivity: 99.8459 cm^3
• Polarizability: 37.170662 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: 3.45
• LOG S: -4.08
• Polar Surface Area: 43.16 Å^2
• Rotatable Bonds: 2