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

• ChemBase ID: 851217
• Molecular Formular: C20H26N2O5
• Molecular Mass: 374.43084
• Monoisotopic Mass: 374.18417194
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)c1cc(c(cc1)O)C)CC2)C(C(=O)O)C
• Canonical SMILES: OC(=O)C(N1CC2(CCN(CC2)C(=O)c2ccc(c(c2)C)O)CCC1=O)C
• InChI: InChI=1S/C20H26N2O5/c1-13-11-15(3-4-16(13)23)18(25)21-9-7-20(8-10-21)6-5-17(24)22(12-20)14(2)19(26)27/h3-4,11,14,23H,5-10,12H2,1-2H3,(H,26,27)
• InChIKey: IXFRCSQWELKNAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8203294
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.27039364
• LogD (pH = 7.4): -1.8563294
• Log P: 1.4123852
• Molar Refractivity: 99.6925 cm^3
• Polarizability: 37.959423 Å^3
• Polar Surface Area: 98.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.71
• LOG S: -1.96
• Polar Surface Area: 98.15 Å^2
• Rotatable Bonds: 3