8-({[(2-methylphenyl)methyl]carbamoyl}methyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase ID: 780560
• Molecular Formular: C19H25N3O4
• Molecular Mass: 359.4195
• Monoisotopic Mass: 359.1845063
• SMILES: C12(C(C(=O)O)CC(=O)N1)CCN(CC(=O)NCc1c(C)cccc1)CC2
• Canonical SMILES: O=C(CN1CCC2(CC1)NC(=O)CC2C(=O)O)NCc1ccccc1C
• InChI: InChI=1S/C19H25N3O4/c1-13-4-2-3-5-14(13)11-20-17(24)12-22-8-6-19(7-9-22)15(18(25)26)10-16(23)21-19/h2-5,15H,6-12H2,1H3,(H,20,24)(H,21,23)(H,25,26)
• InChIKey: JENYWVITRLFZOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-({[(2-methylphenyl)methyl]carbamoyl}methyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC Traditional name: 8-({[(2-methylphenyl)methyl]carbamoyl}methyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• Synonyms: 8-{2-[(2-methylbenzyl)amino]-2-oxoethyl}-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.693839
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.7817426
• LogD (pH = 7.4): -3.0872564
• Log P: -2.7891252
• Molar Refractivity: 96.1418 cm^3
• Polarizability: 37.22373 Å^3
• Polar Surface Area: 98.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.2
• LOG S: -3.3
• Polar Surface Area: 98.74 Å^2
• Rotatable Bonds: 5