3-[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]-N,N-dimethylaniline

• ChemBase ID: 409176
• Molecular Formular: C24H28FN3O
• Molecular Mass: 393.4970232
• Monoisotopic Mass: 393.22164075
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)F)N1CCC2CC1)C(=O)c1cc(N(C)C)ccc1
• Canonical SMILES: Fc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1cccc(c1)N(C)C
• InChI: InChI=1S/C24H28FN3O/c1-26(2)20-5-3-4-18(14-20)24(29)28-15-21(16-6-8-19(25)9-7-16)23-22(28)17-10-12-27(23)13-11-17/h3-9,14,17,21-23H,10-13,15H2,1-2H3/t21-,22+,23+/m0/s1
• InChIKey: LWXXFIKKMSGIQJ-YTFSRNRJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carbonyl]-N,N-dimethylaniline
• IUPAC Traditional name: 3-[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carbonyl]-N,N-dimethylaniline
• Synonyms: (3-{[(2R*,3R*,6R*)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.0~2,6~]undec-5-yl]carbonyl}phenyl)dimethylamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.93395334
• LogD (pH = 7.4): 2.7085514
• Log P: 3.4589624
• Molar Refractivity: 114.6231 cm^3
• Polarizability: 43.138306 Å^3
• Polar Surface Area: 26.79 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: 3.23
• LOG S: -4.83
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 3