9-[(3,4-difluorophenyl)methyl]-2-(2-hydroxypropyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 495800
• Molecular Formular: C19H26F2N2O2
• Molecular Mass: 352.4187464
• Monoisotopic Mass: 352.19623452
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1cc(c(cc1)F)F)CC2)CC(O)C
• Canonical SMILES: CC(CN1CC2(CCN(CC2)Cc2ccc(c(c2)F)F)CCC1=O)O
• InChI: InChI=1S/C19H26F2N2O2/c1-14(24)11-23-13-19(5-4-18(23)25)6-8-22(9-7-19)12-15-2-3-16(20)17(21)10-15/h2-3,10,14,24H,4-9,11-13H2,1H3
• InChIKey: HNNGFUQLTQFLCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[(3,4-difluorophenyl)methyl]-2-(2-hydroxypropyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 9-[(3,4-difluorophenyl)methyl]-2-(2-hydroxypropyl)-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 9-(3,4-difluorobenzyl)-2-(2-hydroxypropyl)-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.268643
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.46368042
• LogD (pH = 7.4): 1.2665823
• Log P: 1.8110628
• Molar Refractivity: 92.9067 cm^3
• Polarizability: 35.531303 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: 1.68
• LOG S: -3.2
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 4