1-methyl-8-{2-[methyl(phenyl)amino]acetyl}-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase ID: 482594
• Molecular Formular: C19H25N3O4
• Molecular Mass: 359.4195
• Monoisotopic Mass: 359.1845063
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(C(=O)CN(c1ccccc1)C)CC2
• Canonical SMILES: OC(=O)C1CC(=O)N(C21CCN(CC2)C(=O)CN(c1ccccc1)C)C
• InChI: InChI=1S/C19H25N3O4/c1-20(14-6-4-3-5-7-14)13-17(24)22-10-8-19(9-11-22)15(18(25)26)12-16(23)21(19)2/h3-7,15H,8-13H2,1-2H3,(H,25,26)
• InChIKey: MQBTUOYWLVRYPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-8-{2-[methyl(phenyl)amino]acetyl}-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC Traditional name: 1-methyl-8-{2-[methyl(phenyl)amino]acetyl}-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• Synonyms: 1-methyl-8-(N-methyl-N-phenylglycyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0724583
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.4572686
• LogD (pH = 7.4): -3.133255
• Log P: -0.017193384
• Molar Refractivity: 96.7799 cm^3
• Polarizability: 36.927483 Å^3
• Polar Surface Area: 81.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.11
• LOG S: -2.77
• Polar Surface Area: 81.16 Å^2
• Rotatable Bonds: 4