3-{1-methyl-2-oxo-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl}propanoic acid

• ChemBase ID: 336665
• Molecular Formular: C18H24N2O3
• Molecular Mass: 316.39476
• Monoisotopic Mass: 316.17869264
• SMILES: C1(=O)N(C2(CC1c1ccccc1)CCN(CCC(=O)O)CC2)C
• Canonical SMILES: OC(=O)CCN1CCC2(CC1)CC(C(=O)N2C)c1ccccc1
• InChI: InChI=1S/C18H24N2O3/c1-19-17(23)15(14-5-3-2-4-6-14)13-18(19)8-11-20(12-9-18)10-7-16(21)22/h2-6,15H,7-13H2,1H3,(H,21,22)
• InChIKey: WCGNTYCNOMFIID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-methyl-2-oxo-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl}propanoic acid
• IUPAC Traditional name: 3-{1-methyl-2-oxo-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl}propanoic acid
• Synonyms: 3-(1-methyl-2-oxo-3-phenyl-1,8-diazaspiro[4.5]dec-8-yl)propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.578948
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7467959
• LogD (pH = 7.4): -1.7477081
• Log P: -1.744006
• Molar Refractivity: 87.9488 cm^3
• Polarizability: 34.217445 Å^3
• Polar Surface Area: 60.85 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: 1.68
• LOG S: -2.94
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 4