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

• ChemBase ID: 496493
• Molecular Formular: C19H25N3O4
• Molecular Mass: 359.4195
• Monoisotopic Mass: 359.1845063
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(CC(=O)NCc1ccccc1)CC2
• Canonical SMILES: O=C(CN1CCC2(CC1)C(CC(=O)N2C)C(=O)O)NCc1ccccc1
• InChI: InChI=1S/C19H25N3O4/c1-21-17(24)11-15(18(25)26)19(21)7-9-22(10-8-19)13-16(23)20-12-14-5-3-2-4-6-14/h2-6,15H,7-13H2,1H3,(H,20,23)(H,25,26)
• InChIKey: OMCOBXJGFJRXGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[(benzylcarbamoyl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC Traditional name: 8-[(benzylcarbamoyl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• Synonyms: 8-[2-(benzylamino)-2-oxoethyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7658777
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.0717564
• LogD (pH = 7.4): -3.3468096
• Log P: -3.079615
• Molar Refractivity: 95.9973 cm^3
• Polarizability: 37.298508 Å^3
• Polar Surface Area: 89.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.8
• LOG S: -2.5
• Polar Surface Area: 89.95 Å^2
• Rotatable Bonds: 5