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

• ChemBase ID: 698707
• Molecular Formular: C18H23F2N3O
• Molecular Mass: 335.3915264
• Monoisotopic Mass: 335.18091881
• SMILES: N1([C@H]2[C@@H]([C@H](C1)c1cc(cc(c1)F)F)N1CCC2CC1)C(=O)NCC
• Canonical SMILES: CCNC(=O)N1C[C@@H]([C@@H]2[C@H]1C1CCN2CC1)c1cc(F)cc(c1)F
• InChI: InChI=1S/C18H23F2N3O/c1-2-21-18(24)23-10-15(12-7-13(19)9-14(20)8-12)17-16(23)11-3-5-22(17)6-4-11/h7-9,11,15-17H,2-6,10H2,1H3,(H,21,24)/t15-,16-,17-/m1/s1
• InChIKey: UBUJMADZOSXSKT-BRWVUGGUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.019672
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.22853458
• LogD (pH = 7.4): 1.6910734
• Log P: 1.8863846
• Molar Refractivity: 88.0624 cm^3
• Polarizability: 33.484318 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.99
• LOG S: -4.2
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 2