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

• ChemBase ID: 340438
• Molecular Formular: C20H26N2O4
• Molecular Mass: 358.43144
• Monoisotopic Mass: 358.18925732
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)c1ccc(cc1)C)CC2)C(C(=O)O)C
• Canonical SMILES: OC(=O)C(N1CC2(CCN(CC2)C(=O)c2ccc(cc2)C)CCC1=O)C
• InChI: InChI=1S/C20H26N2O4/c1-14-3-5-16(6-4-14)18(24)21-11-9-20(10-12-21)8-7-17(23)22(13-20)15(2)19(25)26/h3-6,15H,7-13H2,1-2H3,(H,25,26)
• InChIKey: JZACBNQGOKBJJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8139806
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.027241785
• LogD (pH = 7.4): -1.5399629
• Log P: 1.7159505
• Molar Refractivity: 97.7116 cm^3
• Polarizability: 37.319305 Å^3
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.08
• LOG S: -2.74
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 3