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

• ChemBase ID: 331008
• Molecular Formular: C20H26F2N2
• Molecular Mass: 332.4306464
• Monoisotopic Mass: 332.20640528
• SMILES: [C@H]1([C@@H]2[C@H](N(C1)CC=C(C)C)C1CCN2CC1)c1cc(cc(c1)F)F
• Canonical SMILES: CC(=CCN1C[C@@H]([C@@H]2[C@H]1C1CCN2CC1)c1cc(F)cc(c1)F)C
• InChI: InChI=1S/C20H26F2N2/c1-13(2)3-6-24-12-18(15-9-16(21)11-17(22)10-15)20-19(24)14-4-7-23(20)8-5-14/h3,9-11,14,18-20H,4-8,12H2,1-2H3/t18-,19-,20-/m1/s1
• InChIKey: HWTGXCFWTGTZKN-VAMGGRTRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.6587151
• LogD (pH = 7.4): 2.384808
• Log P: 3.7737978
• Molar Refractivity: 94.5874 cm^3
• Polarizability: 35.95824 Å^3
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.97
• LOG S: -4.01
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 3