(1R,5R)-6-benzyl-3-(4-chloro-2-methoxybenzoyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 502204
• Molecular Formular: C22H25ClN2O2
• Molecular Mass: 384.8991
• Monoisotopic Mass: 384.16045573
• SMILES: N1(C(=O)c2c(cc(cc2)Cl)OC)C[C@@H]2N(C[C@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: COc1cc(Cl)ccc1C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1
• InChI: InChI=1S/C22H25ClN2O2/c1-27-21-11-18(23)8-10-20(21)22(26)25-14-17-7-9-19(15-25)24(13-17)12-16-5-3-2-4-6-16/h2-6,8,10-11,17,19H,7,9,12-15H2,1H3/t17-,19-/m1/s1
• InChIKey: JDDZYXQOICXPHI-IEBWSBKVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-6-benzyl-3-(4-chloro-2-methoxybenzoyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1R,5R)-6-benzyl-3-(4-chloro-2-methoxybenzoyl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1R*,5R*)-6-benzyl-3-(4-chloro-2-methoxybenzoyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.133852
• LogD (pH = 7.4): 2.9051201
• Log P: 3.8592906
• Molar Refractivity: 108.6819 cm^3
• Polarizability: 41.941814 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: 3.9
• LOG S: -5.34
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 4