3-[3-oxo-2-(3-phenylpropyl)-2,8-diazaspiro[4.5]decan-8-yl]propanoic acid

• ChemBase ID: 694520
• Molecular Formular: C20H28N2O3
• Molecular Mass: 344.44792
• Monoisotopic Mass: 344.20999277
• SMILES: N1(C(=O)CC2(C1)CCN(CCC(=O)O)CC2)CCCc1ccccc1
• Canonical SMILES: OC(=O)CCN1CCC2(CC1)CN(C(=O)C2)CCCc1ccccc1
• InChI: InChI=1S/C20H28N2O3/c23-18-15-20(9-13-21(14-10-20)12-8-19(24)25)16-22(18)11-4-7-17-5-2-1-3-6-17/h1-3,5-6H,4,7-16H2,(H,24,25)
• InChIKey: HXJDHUREMUBGCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-oxo-2-(3-phenylpropyl)-2,8-diazaspiro[4.5]decan-8-yl]propanoic acid
• IUPAC Traditional name: 3-[3-oxo-2-(3-phenylpropyl)-2,8-diazaspiro[4.5]decan-8-yl]propanoic acid
• Synonyms: 3-[3-oxo-2-(3-phenylpropyl)-2,8-diazaspiro[4.5]dec-8-yl]propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4798677
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.9303632
• LogD (pH = 7.4): -0.9305737
• Log P: -0.9281245
• Molar Refractivity: 97.3018 cm^3
• Polarizability: 37.89843 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.73
• LOG S: -4.04
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 7