(1R,5R)-6-[2-(3-chloro-4-hydroxyphenyl)acetyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase ID: 820882
• Molecular Formular: C18H24ClN3O3
• Molecular Mass: 365.85446
• Monoisotopic Mass: 365.15061932
• SMILES: N1(C(=O)N(C)C)C[C@@H]2N(C(=O)Cc3cc(c(cc3)O)Cl)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)N(C)C)Cc1ccc(c(c1)Cl)O
• InChI: InChI=1S/C18H24ClN3O3/c1-20(2)18(25)21-9-13-3-5-14(11-21)22(10-13)17(24)8-12-4-6-16(23)15(19)7-12/h4,6-7,13-14,23H,3,5,8-11H2,1-2H3/t13-,14+/m0/s1
• InChIKey: WXEVFBRINIFRMR-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-6-[2-(3-chloro-4-hydroxyphenyl)acetyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC Traditional name: (1R,5R)-6-[2-(3-chloro-4-hydroxyphenyl)acetyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• Synonyms: (1R*,5R*)-6-[(3-chloro-4-hydroxyphenyl)acetyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.9332542
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3082016
• LogD (pH = 7.4): 1.1990942
• Log P: 1.3097897
• Molar Refractivity: 96.3797 cm^3
• Polarizability: 37.06439 Å^3
• Polar Surface Area: 64.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.82
• LOG S: -2.84
• Polar Surface Area: 64.09 Å^2
• Rotatable Bonds: 2