8-(2H-1,3-benzodioxol-5-ylmethyl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase ID: 851156
• Molecular Formular: C18H22N2O5
• Molecular Mass: 346.37768
• Monoisotopic Mass: 346.15287181
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(CC2)Cc1cc2c(OCO2)cc1
• Canonical SMILES: OC(=O)C1CC(=O)N(C21CCN(CC2)Cc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C18H22N2O5/c1-19-16(21)9-13(17(22)23)18(19)4-6-20(7-5-18)10-12-2-3-14-15(8-12)25-11-24-14/h2-3,8,13H,4-7,9-11H2,1H3,(H,22,23)
• InChIKey: OXYHOCZOLGUOLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(2H-1,3-benzodioxol-5-ylmethyl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC Traditional name: 8-(2H-1,3-benzodioxol-5-ylmethyl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• Synonyms: 8-(1,3-benzodioxol-5-ylmethyl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7447386
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.4044216
• LogD (pH = 7.4): -2.4626064
• Log P: -2.4020875
• Molar Refractivity: 88.9607 cm^3
• Polarizability: 34.899025 Å^3
• Polar Surface Area: 79.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.18
• LOG S: -2.73
• Polar Surface Area: 79.31 Å^2
• Rotatable Bonds: 3