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

• ChemBase ID: 863291
• Molecular Formular: C17H24N2O2
• Molecular Mass: 288.38466
• Monoisotopic Mass: 288.18377802
• SMILES: C12(N(CC(C1)c1ccccc1)C)CCN(CC(=O)O)CC2
• Canonical SMILES: OC(=O)CN1CCC2(CC1)CC(CN2C)c1ccccc1
• InChI: InChI=1S/C17H24N2O2/c1-18-12-15(14-5-3-2-4-6-14)11-17(18)7-9-19(10-8-17)13-16(20)21/h2-6,15H,7-13H2,1H3,(H,20,21)
• InChIKey: UCOCJIDVHJOHOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Log P: -1.2503526
• Molar Refractivity: 83.521 cm^3
• Polarizability: 32.61295 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 1.7739989
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.5714889
• LogD (pH = 7.4): -1.8259308

供应商提供(Chembridge)

• Log P: 2.35
• LOG S: -5.38
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 1