2-(2-hydroxyethyl)-8-[3-(hydroxymethyl)quinolin-2-yl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 836492
• Molecular Formular: C21H27N3O3
• Molecular Mass: 369.45738
• Monoisotopic Mass: 369.20524174
• SMILES: c1(nc2c(cc1CO)cccc2)N1CC2(CN(C(=O)CC2)CCO)CCC1
• Canonical SMILES: OCCN1CC2(CCCN(C2)c2nc3ccccc3cc2CO)CCC1=O
• InChI: InChI=1S/C21H27N3O3/c25-11-10-23-14-21(8-6-19(23)27)7-3-9-24(15-21)20-17(13-26)12-16-4-1-2-5-18(16)22-20/h1-2,4-5,12,25-26H,3,6-11,13-15H2
• InChIKey: YNUXGYZFCQHKAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-hydroxyethyl)-8-[3-(hydroxymethyl)quinolin-2-yl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-(2-hydroxyethyl)-8-[3-(hydroxymethyl)quinolin-2-yl]-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-(2-hydroxyethyl)-8-[3-(hydroxymethyl)-2-quinolinyl]-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.601476
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.1670465
• LogD (pH = 7.4): 1.4121337
• Log P: 1.4164009
• Molar Refractivity: 104.8377 cm^3
• Polarizability: 41.156693 Å^3
• Polar Surface Area: 76.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.39
• LOG S: -2.87
• Polar Surface Area: 76.9 Å^2
• Rotatable Bonds: 4