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

• ChemBase ID: 502631
• Molecular Formular: C21H22ClFN2O
• Molecular Mass: 372.8635832
• Monoisotopic Mass: 372.14046923
• SMILES: N1(C(=O)c2c(cc(cc2)Cl)F)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: Clc1ccc(c(c1)F)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccc1
• InChI: InChI=1S/C21H22ClFN2O/c22-17-7-9-19(20(23)10-17)21(26)25-13-16-6-8-18(25)14-24(12-16)11-15-4-2-1-3-5-15/h1-5,7,9-10,16,18H,6,8,11-14H2/t16-,18+/m0/s1
• InChIKey: AMMMRCBOHPGBJW-FUHWJXTLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.471352
• LogD (pH = 7.4): 3.2445493
• Log P: 4.1596637
• Molar Refractivity: 102.4351 cm^3
• Polarizability: 39.086197 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: 2.58
• LOG S: -4.12
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 3