2-methyl-8-(quinolin-2-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase ID: 687389
• Molecular Formular: C19H23N3O2
• Molecular Mass: 325.40482
• Monoisotopic Mass: 325.17902699
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(c1nc3c(cc1)cccc3)CC2)C
• Canonical SMILES: CN1CC2(CC1C(=O)O)CCN(CC2)c1ccc2c(n1)cccc2
• InChI: InChI=1S/C19H23N3O2/c1-21-13-19(12-16(21)18(23)24)8-10-22(11-9-19)17-7-6-14-4-2-3-5-15(14)20-17/h2-7,16H,8-13H2,1H3,(H,23,24)
• InChIKey: URAUEIQFZSKBAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-8-(quinolin-2-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC Traditional name: 2-methyl-8-(quinolin-2-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• Synonyms: 2-methyl-8-(2-quinolinyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.5442334
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.18455249
• LogD (pH = 7.4): 0.1766901
• Log P: 0.18064287
• Molar Refractivity: 93.4869 cm^3
• Polarizability: 37.076515 Å^3
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.0
• LOG S: -4.5
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 2