8-[2-(4-methoxyphenoxy)ethyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase ID: 501092
• Molecular Formular: C19H26N2O5
• Molecular Mass: 362.42014
• Monoisotopic Mass: 362.18417194
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(CC2)CCOc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)OCCN1CCC2(CC1)C(CC(=O)N2C)C(=O)O
• InChI: InChI=1S/C19H26N2O5/c1-20-17(22)13-16(18(23)24)19(20)7-9-21(10-8-19)11-12-26-15-5-3-14(25-2)4-6-15/h3-6,16H,7-13H2,1-2H3,(H,23,24)
• InChIKey: WUKHANWSBVMNSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[2-(4-methoxyphenoxy)ethyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC Traditional name: 8-[2-(4-methoxyphenoxy)ethyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• Synonyms: 8-[2-(4-methoxyphenoxy)ethyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8295474
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.2723093
• LogD (pH = 7.4): -2.2950492
• Log P: -2.267986
• Molar Refractivity: 95.5966 cm^3
• Polarizability: 37.452606 Å^3
• Polar Surface Area: 79.31 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.67
• LOG S: -3.27
• Polar Surface Area: 79.31 Å^2
• Rotatable Bonds: 6