(2R,3S,6R)-3-(2,3-difluorophenyl)-5-(5,6-dimethylpyrimidin-4-yl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase ID: 730157
• Molecular Formular: C21H24F2N4
• Molecular Mass: 370.4388664
• Monoisotopic Mass: 370.19690323
• SMILES: N1(c2c(c(ncn2)C)C)[C@H]2[C@@H]([C@H](C1)c1c(c(F)ccc1)F)N1CCC2CC1
• Canonical SMILES: Fc1cccc(c1F)[C@H]1CN([C@H]2[C@@H]1N1CCC2CC1)c1ncnc(c1C)C
• InChI: InChI=1S/C21H24F2N4/c1-12-13(2)24-11-25-21(12)27-10-16(15-4-3-5-17(22)18(15)23)20-19(27)14-6-8-26(20)9-7-14/h3-5,11,14,16,19-20H,6-10H2,1-2H3/t16-,19-,20-/m1/s1
• InChIKey: SGSGDBBCQWRLFP-NSISKUIASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S,6R)-3-(2,3-difluorophenyl)-5-(5,6-dimethylpyrimidin-4-yl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC Traditional name: (2R,3S,6R)-3-(2,3-difluorophenyl)-5-(5,6-dimethylpyrimidin-4-yl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• Synonyms: (2R*,3S*,6R*)-3-(2,3-difluorophenyl)-5-(5,6-dimethyl-4-pyrimidinyl)-1,5-diazatricyclo[5.2.2.0~2,6~]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2290735
• LogD (pH = 7.4): 3.1775668
• Log P: 3.6194108
• Molar Refractivity: 102.5782 cm^3
• Polarizability: 37.97 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: 3.44
• LOG S: -3.83
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 2