8-(1-benzofuran-5-ylmethyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase ID: 525006
• Molecular Formular: C18H20N2O4
• Molecular Mass: 328.3624
• Monoisotopic Mass: 328.14230713
• SMILES: C12(C(C(=O)O)CC(=O)N1)CCN(Cc1cc3c(occ3)cc1)CC2
• Canonical SMILES: O=C1CC(C2(N1)CCN(CC2)Cc1ccc2c(c1)cco2)C(=O)O
• InChI: InChI=1S/C18H20N2O4/c21-16-10-14(17(22)23)18(19-16)4-6-20(7-5-18)11-12-1-2-15-13(9-12)3-8-24-15/h1-3,8-9,14H,4-7,10-11H2,(H,19,21)(H,22,23)
• InChIKey: RMEISPVHVFZSDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.863391
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.0978003
• LogD (pH = 7.4): -2.1239378
• Log P: -2.0931807
• Molar Refractivity: 87.1382 cm^3
• Polarizability: 34.909332 Å^3
• Polar Surface Area: 82.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.72
• LOG S: -2.21
• Polar Surface Area: 82.78 Å^2
• Rotatable Bonds: 3