(1S,5R)-6-(4-chlorobenzoyl)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 403802
• Molecular Formular: C22H25ClN2O2
• Molecular Mass: 384.8991
• Monoisotopic Mass: 384.16045573
• SMILES: N1(C(=O)c2ccc(cc2)Cl)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C22H25ClN2O2/c1-27-21-10-3-16(4-11-21)12-24-13-17-2-9-20(15-24)25(14-17)22(26)18-5-7-19(23)8-6-18/h3-8,10-11,17,20H,2,9,12-15H2,1H3/t17-,20+/m0/s1
• InChIKey: HLDUAGULZAORLU-FXAWDEMLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-(4-chlorobenzoyl)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-6-(4-chlorobenzoyl)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-6-(4-chlorobenzoyl)-3-(4-methoxybenzyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3820733
• LogD (pH = 7.4): 3.1473496
• Log P: 3.8592906
• Molar Refractivity: 108.6819 cm^3
• Polarizability: 41.935616 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.31
• LOG S: -4.83
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 4