2-[(3,4-difluorophenyl)methyl]-8-[(2S)-3-hydroxy-2-methylpropyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase ID: 765454
• Molecular Formular: C19H26F2N2O2
• Molecular Mass: 352.4187464
• Monoisotopic Mass: 352.19623452
• SMILES: N1(C(=O)CC2(C1)CCN(C[C@@H](CO)C)CC2)Cc1cc(c(cc1)F)F
• Canonical SMILES: OC[C@H](CN1CCC2(CC1)CC(=O)N(C2)Cc1ccc(c(c1)F)F)C
• InChI: InChI=1S/C19H26F2N2O2/c1-14(12-24)10-22-6-4-19(5-7-22)9-18(25)23(13-19)11-15-2-3-16(20)17(21)8-15/h2-3,8,14,24H,4-7,9-13H2,1H3/t14-/m0/s1
• InChIKey: RZSZYPLEEXSZIO-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3,4-difluorophenyl)methyl]-8-[(2S)-3-hydroxy-2-methylpropyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC Traditional name: 2-[(3,4-difluorophenyl)methyl]-8-[(2S)-3-hydroxy-2-methylpropyl]-2,8-diazaspiro[4.5]decan-3-one
• Synonyms: 2-(3,4-difluorobenzyl)-8-[(2S)-3-hydroxy-2-methylpropyl]-2,8-diazaspiro[4.5]decan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.440296
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.8583237
• LogD (pH = 7.4): -0.47536454
• Log P: 1.4892024
• Molar Refractivity: 93.1687 cm^3
• Polarizability: 35.531235 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.44
• LOG S: -3.0
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 5