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

• ChemBase ID: 580853
• Molecular Formular: C20H26F2N2
• Molecular Mass: 332.4306464
• Monoisotopic Mass: 332.20640528
• SMILES: [C@H]1([C@@H]2[C@H](N(C1)CC1CCC1)C1CCN2CC1)c1cc(cc(c1)F)F
• Canonical SMILES: Fc1cc(cc(c1)F)[C@H]1CN([C@H]2[C@@H]1N1CCC2CC1)CC1CCC1
• InChI: InChI=1S/C20H26F2N2/c21-16-8-15(9-17(22)10-16)18-12-24(11-13-2-1-3-13)19-14-4-6-23(7-5-14)20(18)19/h8-10,13-14,18-20H,1-7,11-12H2/t18-,19-,20-/m1/s1
• InChIKey: YXQDXKRIMAZDKK-VAMGGRTRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.18830676
• LogD (pH = 7.4): 1.4470612
• Log P: 3.6376977
• Molar Refractivity: 92.0122 cm^3
• Polarizability: 35.478035 Å^3
• Polar Surface Area: 6.48 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 3
• H Acceptors: 2
• H Donor: 0
• Log P: 3.78
• LOG S: -3.84
• Polar Surface Area: 6.48 Å^2