(2R,3S,6R)-3-(3,5-difluorophenyl)-5-(pyrimidin-2-yl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase ID: 637577
• Molecular Formular: C19H20F2N4
• Molecular Mass: 342.3857064
• Monoisotopic Mass: 342.1656031
• SMILES: N1([C@H]2[C@@H]([C@H](C1)c1cc(cc(c1)F)F)N1CCC2CC1)c1ncccn1
• Canonical SMILES: Fc1cc(cc(c1)F)[C@H]1CN([C@H]2[C@@H]1N1CCC2CC1)c1ncccn1
• InChI: InChI=1S/C19H20F2N4/c20-14-8-13(9-15(21)10-14)16-11-25(19-22-4-1-5-23-19)17-12-2-6-24(7-3-12)18(16)17/h1,4-5,8-10,12,16-18H,2-3,6-7,11H2/t16-,17-,18-/m1/s1
• InChIKey: MKYFHWKPCGDCAS-KZNAEPCWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S,6R)-3-(3,5-difluorophenyl)-5-(pyrimidin-2-yl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC Traditional name: (2R,3S,6R)-3-(3,5-difluorophenyl)-5-(pyrimidin-2-yl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• Synonyms: (2R*,3S*,6R*)-3-(3,5-difluorophenyl)-5-(2-pyrimidinyl)-1,5-diazatricyclo[5.2.2.0~2,6~]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0005596
• LogD (pH = 7.4): 2.6646357
• Log P: 3.0589476
• Molar Refractivity: 92.578 cm^3
• Polarizability: 34.45763 Å^3
• Polar Surface Area: 32.26 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: 3.73
• LOG S: -3.87
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 2