2-{9-[2-(4-methylphenyl)acetyl]-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl}propanoic acid

• ChemBase ID: 702985
• Molecular Formular: C21H28N2O4
• Molecular Mass: 372.45802
• Monoisotopic Mass: 372.20490739
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)Cc1ccc(cc1)C)CC2)C(C(=O)O)C
• Canonical SMILES: OC(=O)C(N1CC2(CCN(CC2)C(=O)Cc2ccc(cc2)C)CCC1=O)C
• InChI: InChI=1S/C21H28N2O4/c1-15-3-5-17(6-4-15)13-19(25)22-11-9-21(10-12-22)8-7-18(24)23(14-21)16(2)20(26)27/h3-6,16H,7-14H2,1-2H3,(H,26,27)
• InChIKey: OQPDYOJLKWRINH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.825592
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.018625855
• LogD (pH = 7.4): -1.5543305
• Log P: 1.6961159
• Molar Refractivity: 101.763 cm^3
• Polarizability: 39.36543 Å^3
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.08
• LOG S: -3.69
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 4