2-{3-oxo-9-[2-(phenylsulfanyl)ethyl]-2,9-diazaspiro[5.5]undecan-2-yl}propanoic acid

• ChemBase ID: 666532
• Molecular Formular: C20H28N2O3S
• Molecular Mass: 376.51292
• Monoisotopic Mass: 376.18206377
• SMILES: N1(C(=O)CCC2(C1)CCN(CC2)CCSc1ccccc1)C(C(=O)O)C
• Canonical SMILES: OC(=O)C(N1CC2(CCN(CC2)CCSc2ccccc2)CCC1=O)C
• InChI: InChI=1S/C20H28N2O3S/c1-16(19(24)25)22-15-20(8-7-18(22)23)9-11-21(12-10-20)13-14-26-17-5-3-2-4-6-17/h2-6,16H,7-15H2,1H3,(H,24,25)
• InChIKey: JPQHQQSFYCBRMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-oxo-9-[2-(phenylsulfanyl)ethyl]-2,9-diazaspiro[5.5]undecan-2-yl}propanoic acid
• IUPAC Traditional name: 2-{3-oxo-9-[2-(phenylsulfanyl)ethyl]-2,9-diazaspiro[5.5]undecan-2-yl}propanoic acid
• Synonyms: 2-{3-oxo-9-[2-(phenylthio)ethyl]-2,9-diazaspiro[5.5]undec-2-yl}propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7526891
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.44421637
• LogD (pH = 7.4): -0.4477002
• Log P: -0.44013512
• Molar Refractivity: 104.7798 cm^3
• Polarizability: 40.945442 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.99
• LOG S: -4.5
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 6