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

• ChemBase ID: 629331
• Molecular Formular: C18H24FN3O
• Molecular Mass: 317.4010632
• Monoisotopic Mass: 317.19034062
• SMILES: N1(C(=O)N(C)C)[C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)F)N1CCC2CC1
• Canonical SMILES: Fc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)N(C)C
• InChI: InChI=1S/C18H24FN3O/c1-20(2)18(23)22-11-15(12-3-5-14(19)6-4-12)17-16(22)13-7-9-21(17)10-8-13/h3-6,13,15-17H,7-11H2,1-2H3/t15-,16+,17+/m0/s1
• InChIKey: XDTFLMHOKYYSJE-GVDBMIGSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,6R)-3-(4-fluorophenyl)-N,N-dimethyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carboxamide
• IUPAC Traditional name: (2R,3R,6R)-3-(4-fluorophenyl)-N,N-dimethyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carboxamide
• Synonyms: (3R*,3aR*,7aR*)-3-(4-fluorophenyl)-N,N-dimethylhexahydro-4,7-ethanopyrrolo[3,2-b]pyridine-1(2H)-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.90155023
• LogD (pH = 7.4): 0.86711305
• Log P: 1.6105508
• Molar Refractivity: 87.9941 cm^3
• Polarizability: 33.77146 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: 2.76
• LOG S: -3.87
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 1