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

• ChemBase ID: 693806
• Molecular Formular: C18H23F2N3O
• Molecular Mass: 335.3915264
• Monoisotopic Mass: 335.18091881
• SMILES: N1(C(=O)N(C)C)[C@H]2[C@@H]([C@H](C1)c1c(c(F)ccc1)F)N1CCC2CC1
• Canonical SMILES: O=C(N1C[C@@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1F)F)N(C)C
• InChI: InChI=1S/C18H23F2N3O/c1-21(2)18(24)23-10-13(12-4-3-5-14(19)15(12)20)17-16(23)11-6-8-22(17)9-7-11/h3-5,11,13,16-17H,6-10H2,1-2H3/t13-,16-,17-/m1/s1
• InChIKey: CFHVCQHKXXXJRW-KBRIMQKVSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.15623374
• LogD (pH = 7.4): 1.5797571
• Log P: 1.7532526
• Molar Refractivity: 88.2105 cm^3
• Polarizability: 33.48213 Å^3
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.72
• LOG S: -3.97
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 1