9-[(2-chloro-4-fluorophenyl)methyl]-2-(2-hydroxyethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 660725
• Molecular Formular: C18H24ClFN2O2
• Molecular Mass: 354.8467632
• Monoisotopic Mass: 354.15103392
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1c(cc(cc1)F)Cl)CC2)CCO
• Canonical SMILES: OCCN1CC2(CCN(CC2)Cc2ccc(cc2Cl)F)CCC1=O
• InChI: InChI=1S/C18H24ClFN2O2/c19-16-11-15(20)2-1-14(16)12-21-7-5-18(6-8-21)4-3-17(24)22(13-18)9-10-23/h1-2,11,23H,3-10,12-13H2
• InChIKey: WHMIETPCECKPAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[(2-chloro-4-fluorophenyl)methyl]-2-(2-hydroxyethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 9-[(2-chloro-4-fluorophenyl)methyl]-2-(2-hydroxyethyl)-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 9-(2-chloro-4-fluorobenzyl)-2-(2-hydroxyethyl)-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.574229
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.27499533
• LogD (pH = 7.4): 1.4145279
• Log P: 1.8558306
• Molar Refractivity: 93.0763 cm^3
• Polarizability: 35.897793 Å^3
• Polar Surface Area: 43.78 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: 1.53
• LOG S: -3.09
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 4