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

• ChemBase ID: 388008
• Molecular Formular: C22H25ClN2O
• Molecular Mass: 368.8997
• Monoisotopic Mass: 368.16554111
• SMILES: N1(C(=O)c2c(cc(cc2)Cl)C)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: Clc1ccc(c(c1)C)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccc1
• InChI: InChI=1S/C22H25ClN2O/c1-16-11-19(23)8-10-21(16)22(26)25-14-18-7-9-20(25)15-24(13-18)12-17-5-3-2-4-6-17/h2-6,8,10-11,18,20H,7,9,12-15H2,1H3/t18-,20+/m0/s1
• InChIKey: HXDJEDFRDMUZNE-AZUAARDMSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7098733
• LogD (pH = 7.4): 3.4709246
• Log P: 4.530383
• Molar Refractivity: 107.2599 cm^3
• Polarizability: 41.186592 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.85
• LOG S: -5.18
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 3