2-[(1S,5R)-3-(3-chlorobenzoyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide

• ChemBase ID: 832579
• Molecular Formular: C18H22ClN3O3
• Molecular Mass: 363.83858
• Monoisotopic Mass: 363.13496926
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)c3cc(Cl)ccc3)C[C@H]1CC2)CC(=O)N(C)C
• Canonical SMILES: Clc1cccc(c1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)CC(=O)N(C)C
• InChI: InChI=1S/C18H22ClN3O3/c1-20(2)16(23)11-22-15-7-6-13(18(22)25)9-21(10-15)17(24)12-4-3-5-14(19)8-12/h3-5,8,13,15H,6-7,9-11H2,1-2H3/t13-,15+/m0/s1
• InChIKey: QHXCGWDNHJBOGH-DZGCQCFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1S,5R)-3-(3-chlorobenzoyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
• IUPAC Traditional name: 2-[(1S,5R)-3-(3-chlorobenzoyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
• Synonyms: 2-[(1S*,5R*)-3-(3-chlorobenzoyl)-7-oxo-3,6-diazabicyclo[3.2.2]non-6-yl]-N,N-dimethylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.532808
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.75134534
• LogD (pH = 7.4): 0.7513455
• Log P: 0.7513455
• Molar Refractivity: 94.9795 cm^3
• Polarizability: 36.313705 Å^3
• Polar Surface Area: 60.93 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: 0.29
• LOG S: -3.41
• Polar Surface Area: 60.93 Å^2
• Rotatable Bonds: 3