(1R,5R)-6-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase ID: 453063
• Molecular Formular: C18H24ClN3O3
• Molecular Mass: 365.85446
• Monoisotopic Mass: 365.15061932
• SMILES: N1(C(=O)N(C)C)C[C@@H]2N(Cc3c(cc4c(c3)OCO4)Cl)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)Cc1cc2OCOc2cc1Cl)N(C)C
• InChI: InChI=1S/C18H24ClN3O3/c1-20(2)18(23)22-8-12-3-4-14(10-22)21(7-12)9-13-5-16-17(6-15(13)19)25-11-24-16/h5-6,12,14H,3-4,7-11H2,1-2H3/t12-,14-/m1/s1
• InChIKey: ADAGTNAHNKCZOT-TZMCWYRMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-6-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC Traditional name: (1R,5R)-6-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• Synonyms: (1R*,5R*)-6-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.5007286
• LogD (pH = 7.4): 1.784127
• Log P: 1.8998274
• Molar Refractivity: 95.7852 cm^3
• Polarizability: 37.370033 Å^3
• Polar Surface Area: 45.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.96
• LOG S: -4.39
• Polar Surface Area: 45.25 Å^2
• Rotatable Bonds: 2