2-[2-hydroxy-2-(naphthalen-2-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 443894
• Molecular Formular: C21H26N2O2
• Molecular Mass: 338.44334
• Monoisotopic Mass: 338.19942808
• SMILES: N1(C(=O)CCC2(C1)CCNCC2)CC(c1cc2c(cc1)cccc2)O
• Canonical SMILES: O=C1CCC2(CN1CC(c1ccc3c(c1)cccc3)O)CCNCC2
• InChI: InChI=1S/C21H26N2O2/c24-19(18-6-5-16-3-1-2-4-17(16)13-18)14-23-15-21(8-7-20(23)25)9-11-22-12-10-21/h1-6,13,19,22,24H,7-12,14-15H2
• InChIKey: CWVUJQIKABNHCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-hydroxy-2-(naphthalen-2-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-[2-hydroxy-2-(naphthalen-2-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-[2-hydroxy-2-(2-naphthyl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.04832
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.4447234
• LogD (pH = 7.4): -0.7573524
• Log P: 1.7752798
• Molar Refractivity: 98.8808 cm^3
• Polarizability: 40.01161 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.57
• LOG S: -3.86
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 3