2-[3-oxo-9-(quinolin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid

• ChemBase ID: 595158
• Molecular Formular: C22H27N3O3
• Molecular Mass: 381.46808
• Monoisotopic Mass: 381.20524174
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1c3c(ncc1)cccc3)CC2)C(C(=O)O)C
• Canonical SMILES: OC(=O)C(N1CC2(CCN(CC2)Cc2ccnc3c2cccc3)CCC1=O)C
• InChI: InChI=1S/C22H27N3O3/c1-16(21(27)28)25-15-22(8-6-20(25)26)9-12-24(13-10-22)14-17-7-11-23-19-5-3-2-4-18(17)19/h2-5,7,11,16H,6,8-10,12-15H2,1H3,(H,27,28)
• InChIKey: BOOIXWOYVNNODS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-oxo-9-(quinolin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid
• IUPAC Traditional name: 2-[3-oxo-9-(quinolin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid
• Synonyms: 2-[3-oxo-9-(quinolin-4-ylmethyl)-2,9-diazaspiro[5.5]undec-2-yl]propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8148742
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.7342756
• LogD (pH = 7.4): -0.7310084
• Log P: -0.72860235
• Molar Refractivity: 106.2626 cm^3
• Polarizability: 42.665997 Å^3
• Polar Surface Area: 73.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.8
• LOG S: -3.52
• Polar Surface Area: 73.74 Å^2
• Rotatable Bonds: 4