2-[3-oxo-9-(2-phenylethyl)-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid

• ChemBase ID: 655301
• Molecular Formular: C20H28N2O3
• Molecular Mass: 344.44792
• Monoisotopic Mass: 344.20999277
• SMILES: N1(C(=O)CCC2(C1)CCN(CCc1ccccc1)CC2)C(C(=O)O)C
• Canonical SMILES: OC(=O)C(N1CC2(CCN(CC2)CCc2ccccc2)CCC1=O)C
• InChI: InChI=1S/C20H28N2O3/c1-16(19(24)25)22-15-20(9-7-18(22)23)10-13-21(14-11-20)12-8-17-5-3-2-4-6-17/h2-6,16H,7-15H2,1H3,(H,24,25)
• InChIKey: NCFFRORNCGKDQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-oxo-9-(2-phenylethyl)-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid
• IUPAC Traditional name: 2-[3-oxo-9-(2-phenylethyl)-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid
• Synonyms: 2-[3-oxo-9-(2-phenylethyl)-2,9-diazaspiro[5.5]undec-2-yl]propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.752691
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.60220486
• LogD (pH = 7.4): -0.5992545
• Log P: -0.5973358
• Molar Refractivity: 97.0963 cm^3
• Polarizability: 37.82248 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.46
• LOG S: -3.81
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 5