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

• ChemBase ID: 329247
• Molecular Formular: C19H24ClFN2O
• Molecular Mass: 350.8580632
• Monoisotopic Mass: 350.1561193
• SMILES: N1(C(=O)c2c(cc(cc2)F)Cl)C[C@@H]2N(C[C@H](C1)CC2)CC1CCC1
• Canonical SMILES: Fc1ccc(c(c1)Cl)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1
• InChI: InChI=1S/C19H24ClFN2O/c20-18-8-15(21)5-7-17(18)19(24)23-11-14-4-6-16(12-23)22(10-14)9-13-2-1-3-13/h5,7-8,13-14,16H,1-4,6,9-12H2/t14-,16-/m1/s1
• InChIKey: KKHZQQWALZSXJG-GDBMZVCRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.38937715
• LogD (pH = 7.4): 1.9044263
• Log P: 3.6603365
• Molar Refractivity: 94.3655 cm^3
• Polarizability: 36.166176 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: 3.49
• LOG S: -4.74
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 3