(1R,5R)-6-[2-(3-chlorophenoxy)acetyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase ID: 334851
• Molecular Formular: C18H24ClN3O3
• Molecular Mass: 365.85446
• Monoisotopic Mass: 365.15061932
• SMILES: N1(C(=O)N(C)C)C[C@@H]2N(C(=O)COc3cc(Cl)ccc3)C[C@H](C1)CC2
• Canonical SMILES: Clc1cccc(c1)OCC(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)N(C)C
• InChI: InChI=1S/C18H24ClN3O3/c1-20(2)18(24)21-9-13-6-7-15(11-21)22(10-13)17(23)12-25-16-5-3-4-14(19)8-16/h3-5,8,13,15H,6-7,9-12H2,1-2H3/t13-,15+/m0/s1
• InChIKey: ACPGVOIBNIOWDZ-DZGCQCFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-6-[2-(3-chlorophenoxy)acetyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC Traditional name: (1R,5R)-6-[2-(3-chlorophenoxy)acetyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• Synonyms: (1R*,5R*)-6-[(3-chlorophenoxy)acetyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.54048
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2959182
• LogD (pH = 7.4): 1.2959187
• Log P: 1.2959187
• Molar Refractivity: 95.639 cm^3
• Polarizability: 37.119858 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.47
• LOG S: -3.98
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 3