(1R,5R)-3-benzoyl-6-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 356096
• Molecular Formular: C23H29N3O2
• Molecular Mass: 379.49526
• Monoisotopic Mass: 379.22597718
• SMILES: N1(C(=O)c2ccccc2)C[C@@H]2N(Cc3c(c(c(cn3)C)OC)C)C[C@H](C1)CC2
• Canonical SMILES: COc1c(C)cnc(c1C)CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccc1
• InChI: InChI=1S/C23H29N3O2/c1-16-11-24-21(17(2)22(16)28-3)15-25-12-18-9-10-20(25)14-26(13-18)23(27)19-7-5-4-6-8-19/h4-8,11,18,20H,9-10,12-15H2,1-3H3/t18-,20-/m1/s1
• InChIKey: WZSNGJWQLHFWIF-UYAOXDASSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-3-benzoyl-6-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1R,5R)-3-benzoyl-6-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1R*,5R*)-3-benzoyl-6-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7052971
• LogD (pH = 7.4): 2.9845705
• Log P: 3.145888
• Molar Refractivity: 111.2804 cm^3
• Polarizability: 42.702892 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.33
• LOG S: -3.96
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 4