(1S,6R)-N-[4-chloro-3-(trifluoromethyl)phenyl]-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide

• ChemBase ID: 401295
• Molecular Formular: C15H17ClF3N3O
• Molecular Mass: 347.7631896
• Monoisotopic Mass: 347.10122452
• SMILES: C(=O)(N1[C@@H]2CC[C@H]1CNCC2)Nc1cc(C(F)(F)F)c(cc1)Cl
• Canonical SMILES: O=C(N1[C@H]2CCNC[C@@H]1CC2)Nc1ccc(c(c1)C(F)(F)F)Cl
• InChI: InChI=1S/C15H17ClF3N3O/c16-13-4-1-9(7-12(13)15(17,18)19)21-14(23)22-10-2-3-11(22)8-20-6-5-10/h1,4,7,10-11,20H,2-3,5-6,8H2,(H,21,23)/t10-,11+/m1/s1
• InChIKey: AKSGURSHSFNICR-MNOVXSKESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,6R)-N-[4-chloro-3-(trifluoromethyl)phenyl]-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide
• IUPAC Traditional name: (1S,6R)-N-[4-chloro-3-(trifluoromethyl)phenyl]-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide
• Synonyms: (1S*,6R*)-N-[4-chloro-3-(trifluoromethyl)phenyl]-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.139993
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.070234865
• LogD (pH = 7.4): 1.5279326
• Log P: 2.856019
• Molar Refractivity: 82.6718 cm^3
• Polarizability: 30.544939 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.02
• LOG S: -4.31
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 1