(1S,6R)-N-[4-chloro-2-(trifluoromethyl)phenyl]-3-methyl-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide

• ChemBase ID: 598508
• Molecular Formular: C16H17ClF3N3O2
• Molecular Mass: 375.7732896
• Monoisotopic Mass: 375.09613914
• SMILES: C(=O)(N1[C@H]2CC(=O)N(C[C@@H]1CC2)C)Nc1c(C(F)(F)F)cc(cc1)Cl
• Canonical SMILES: Clc1ccc(c(c1)C(F)(F)F)NC(=O)N1[C@H]2CC[C@@H]1CC(=O)N(C2)C
• InChI: InChI=1S/C16H17ClF3N3O2/c1-22-8-11-4-3-10(7-14(22)24)23(11)15(25)21-13-5-2-9(17)6-12(13)16(18,19)20/h2,5-6,10-11H,3-4,7-8H2,1H3,(H,21,25)/t10-,11+/m1/s1
• InChIKey: JAJCXKBLONPHQC-MNOVXSKESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,6R)-N-[4-chloro-2-(trifluoromethyl)phenyl]-3-methyl-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide
• IUPAC Traditional name: (1S,6R)-N-[4-chloro-2-(trifluoromethyl)phenyl]-3-methyl-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide
• Synonyms: (1S*,6R*)-N-[4-chloro-2-(trifluoromethyl)phenyl]-3-methyl-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.096048
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.515868
• LogD (pH = 7.4): 2.5158598
• Log P: 2.5158682
• Molar Refractivity: 87.4816 cm^3
• Polarizability: 32.163845 Å^3
• Polar Surface Area: 52.65 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: 2.91
• LOG S: -4.42
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 2