2-chloro-4-({7-[(2-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}methyl)phenol

• ChemBase ID: 383909
• Molecular Formular: C22H26ClFN2O
• Molecular Mass: 388.9060432
• Monoisotopic Mass: 388.17176936
• SMILES: N1(Cc2c(F)cccc2)CC2(CN(Cc3cc(c(cc3)O)Cl)CC2)CCC1
• Canonical SMILES: Fc1ccccc1CN1CCCC2(C1)CCN(C2)Cc1ccc(c(c1)Cl)O
• InChI: InChI=1S/C22H26ClFN2O/c23-19-12-17(6-7-21(19)27)13-26-11-9-22(16-26)8-3-10-25(15-22)14-18-4-1-2-5-20(18)24/h1-2,4-7,12,27H,3,8-11,13-16H2
• InChIKey: GJLAZQAEEUJCCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-({7-[(2-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}methyl)phenol
• IUPAC Traditional name: 2-chloro-4-({7-[(2-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}methyl)phenol
• Synonyms: 2-chloro-4-{[7-(2-fluorobenzyl)-2,7-diazaspiro[4.5]dec-2-yl]methyl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.869689
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.4856916
• LogD (pH = 7.4): 3.11731
• Log P: 3.4857452
• Molar Refractivity: 108.997 cm^3
• Polarizability: 42.06376 Å^3
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.97
• LOG S: -3.6
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 4