3-[8-(quinolin-6-yl)-1,8-diazaspiro[4.5]decan-1-yl]propane-1,2-diol

• ChemBase ID: 487751
• Molecular Formular: C20H27N3O2
• Molecular Mass: 341.44728
• Monoisotopic Mass: 341.21032712
• SMILES: N1(C2(CCN(c3cc4c(nccc4)cc3)CC2)CCC1)CC(O)CO
• Canonical SMILES: OCC(CN1CCCC21CCN(CC2)c1ccc2c(c1)cccn2)O
• InChI: InChI=1S/C20H27N3O2/c24-15-18(25)14-23-10-2-6-20(23)7-11-22(12-8-20)17-4-5-19-16(13-17)3-1-9-21-19/h1,3-5,9,13,18,24-25H,2,6-8,10-12,14-15H2
• InChIKey: INJMZVYVAUIYED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[8-(quinolin-6-yl)-1,8-diazaspiro[4.5]decan-1-yl]propane-1,2-diol
• IUPAC Traditional name: 3-[8-(quinolin-6-yl)-1,8-diazaspiro[4.5]decan-1-yl]propane-1,2-diol
• Synonyms: 3-[8-(6-quinolinyl)-1,8-diazaspiro[4.5]dec-1-yl]-1,2-propanediol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.997162
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.2553146
• LogD (pH = 7.4): -0.99107313
• Log P: 1.2748797
• Molar Refractivity: 99.5444 cm^3
• Polarizability: 39.65667 Å^3
• Polar Surface Area: 59.83 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: 1.33
• LOG S: -1.82
• Polar Surface Area: 59.83 Å^2
• Rotatable Bonds: 4