8-(2H-1,3-benzodioxole-5-carbonyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase ID: 711468
• Molecular Formular: C17H18N2O6
• Molecular Mass: 346.33462
• Monoisotopic Mass: 346.11648631
• SMILES: C12(C(C(=O)O)CC(=O)N1)CCN(C(=O)c1cc3c(OCO3)cc1)CC2
• Canonical SMILES: O=C1CC(C2(N1)CCN(CC2)C(=O)c1ccc2c(c1)OCO2)C(=O)O
• InChI: InChI=1S/C17H18N2O6/c20-14-8-11(16(22)23)17(18-14)3-5-19(6-4-17)15(21)10-1-2-12-13(7-10)25-9-24-12/h1-2,7,11H,3-6,8-9H2,(H,18,20)(H,22,23)
• InChIKey: PGTFTFSVQLHOPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.734417
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.3116457
• LogD (pH = 7.4): -3.8373635
• Log P: -0.54608023
• Molar Refractivity: 84.3931 cm^3
• Polarizability: 32.63346 Å^3
• Polar Surface Area: 105.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -1.64
• LOG S: -1.64
• Polar Surface Area: 105.17 Å^2
• Rotatable Bonds: 2