2-{3-oxo-9-[3-(pyridin-3-yl)propanoyl]-2,9-diazaspiro[5.5]undecan-2-yl}propanoic acid

• ChemBase ID: 676215
• Molecular Formular: C20H27N3O4
• Molecular Mass: 373.44608
• Monoisotopic Mass: 373.20015636
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)CCc1cnccc1)CC2)C(C(=O)O)C
• Canonical SMILES: OC(=O)C(N1CC2(CCN(CC2)C(=O)CCc2cccnc2)CCC1=O)C
• InChI: InChI=1S/C20H27N3O4/c1-15(19(26)27)23-14-20(7-6-18(23)25)8-11-22(12-9-20)17(24)5-4-16-3-2-10-21-13-16/h2-3,10,13,15H,4-9,11-12,14H2,1H3,(H,26,27)
• InChIKey: PGSVZTSUKJKKGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-oxo-9-[3-(pyridin-3-yl)propanoyl]-2,9-diazaspiro[5.5]undecan-2-yl}propanoic acid
• IUPAC Traditional name: 2-{3-oxo-9-[3-(pyridin-3-yl)propanoyl]-2,9-diazaspiro[5.5]undecan-2-yl}propanoic acid
• Synonyms: 2-[3-oxo-9-(3-pyridin-3-ylpropanoyl)-2,9-diazaspiro[5.5]undec-2-yl]propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7928512
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.1175789
• LogD (pH = 7.4): -2.7057989
• Log P: -0.5417632
• Molar Refractivity: 99.1659 cm^3
• Polarizability: 38.568306 Å^3
• Polar Surface Area: 90.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.64
• LOG S: -1.17
• Polar Surface Area: 90.81 Å^2
• Rotatable Bonds: 5