8-[2-(3-methoxyphenoxy)ethyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase ID: 458771
• Molecular Formular: C18H24N2O5
• Molecular Mass: 348.39356
• Monoisotopic Mass: 348.16852188
• SMILES: C12(C(C(=O)O)CC(=O)N1)CCN(CC2)CCOc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)OCCN1CCC2(CC1)NC(=O)CC2C(=O)O
• InChI: InChI=1S/C18H24N2O5/c1-24-13-3-2-4-14(11-13)25-10-9-20-7-5-18(6-8-20)15(17(22)23)12-16(21)19-18/h2-4,11,15H,5-10,12H2,1H3,(H,19,21)(H,22,23)
• InChIKey: GIMBMRUDBZDCTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[2-(3-methoxyphenoxy)ethyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC Traditional name: 8-[2-(3-methoxyphenoxy)ethyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• Synonyms: 8-[2-(3-methoxyphenoxy)ethyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7296405
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.4942489
• LogD (pH = 7.4): -2.5273428
• Log P: -2.4912503
• Molar Refractivity: 90.6999 cm^3
• Polarizability: 35.62057 Å^3
• Polar Surface Area: 88.1 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.45
• LOG S: -2.12
• Polar Surface Area: 88.1 Å^2
• Rotatable Bonds: 6