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

• ChemBase ID: 573869
• Molecular Formular: C20H26N2O5
• Molecular Mass: 374.43084
• Monoisotopic Mass: 374.18417194
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)c1ccc(cc1)OCC)CC2)CC(=O)O
• Canonical SMILES: CCOc1ccc(cc1)C(=O)N1CCC2(CC1)CCC(=O)N(C2)CC(=O)O
• InChI: InChI=1S/C20H26N2O5/c1-2-27-16-5-3-15(4-6-16)19(26)21-11-9-20(10-12-21)8-7-17(23)22(14-20)13-18(24)25/h3-6H,2,7-14H2,1H3,(H,24,25)
• InChIKey: OSKVUBJXFIAZTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7934017
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.8756807
• LogD (pH = 7.4): -2.432505
• Log P: 0.8329016
• Molar Refractivity: 99.3883 cm^3
• Polarizability: 38.10132 Å^3
• Polar Surface Area: 87.15 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: 1.33
• LOG S: -3.07
• Polar Surface Area: 87.15 Å^2
• Rotatable Bonds: 5