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

• ChemBase ID: 515147
• Molecular Formular: C18H24N2O5
• Molecular Mass: 348.39356
• Monoisotopic Mass: 348.16852188
• SMILES: C12(C(C(=O)O)CC(=O)N1)CCN(Cc1cc(c(cc1)OC)OC)CC2
• Canonical SMILES: COc1cc(ccc1OC)CN1CCC2(CC1)NC(=O)CC2C(=O)O
• InChI: InChI=1S/C18H24N2O5/c1-24-14-4-3-12(9-15(14)25-2)11-20-7-5-18(6-8-20)13(17(22)23)10-16(21)19-18/h3-4,9,13H,5-8,10-11H2,1-2H3,(H,19,21)(H,22,23)
• InChIKey: ORWPBPCXBFJDNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.5660183
• LogD (pH = 7.4): -2.6316967
• Log P: -2.5643508
• Molar Refractivity: 91.2235 cm^3
• Polarizability: 35.61755 Å^3
• Polar Surface Area: 88.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 3.6980753

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.0
• LOG S: -3.05
• Polar Surface Area: 88.1 Å^2
• Rotatable Bonds: 5