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

• ChemBase ID: 724957
• Molecular Formular: C19H24F2N2
• Molecular Mass: 318.4040664
• Monoisotopic Mass: 318.19075522
• SMILES: [C@H]1([C@@H]2[C@H](N(C1)CC1CC1)C1CCN2CC1)c1cc(cc(c1)F)F
• Canonical SMILES: Fc1cc(cc(c1)F)[C@H]1CN([C@H]2[C@@H]1N1CCC2CC1)CC1CC1
• InChI: InChI=1S/C19H24F2N2/c20-15-7-14(8-16(21)9-15)17-11-23(10-12-1-2-12)18-13-3-5-22(6-4-13)19(17)18/h7-9,12-13,17-19H,1-6,10-11H2/t17-,18-,19-/m1/s1
• InChIKey: MCHZIQNWTDWUGZ-GUDVDZBRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.19612597
• LogD (pH = 7.4): 1.2322185
• Log P: 3.193129
• Molar Refractivity: 87.4112 cm^3
• Polarizability: 33.640705 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: 3.22
• LOG S: -3.26
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 3