8-[4-(benzyloxy)butyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase ID: 844001
• Molecular Formular: C20H28N2O4
• Molecular Mass: 360.44732
• Monoisotopic Mass: 360.20490739
• SMILES: C12(C(C(=O)O)CC(=O)N1)CCN(CC2)CCCCOCc1ccccc1
• Canonical SMILES: O=C1CC(C2(N1)CCN(CC2)CCCCOCc1ccccc1)C(=O)O
• InChI: InChI=1S/C20H28N2O4/c23-18-14-17(19(24)25)20(21-18)8-11-22(12-9-20)10-4-5-13-26-15-16-6-2-1-3-7-16/h1-3,6-7,17H,4-5,8-15H2,(H,21,23)(H,24,25)
• InChIKey: MKOPBLHDNPQKFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9785423
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.7351732
• LogD (pH = 7.4): -1.730973
• Log P: -1.72733
• Molar Refractivity: 98.8506 cm^3
• Polarizability: 38.599186 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.4
• LOG S: -3.02
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 8