2-(3-methylbut-2-en-1-yl)-8-[2-(phenylsulfanyl)acetyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase ID: 525126
• Molecular Formular: C21H28N2O2S
• Molecular Mass: 372.52422
• Monoisotopic Mass: 372.18714915
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)CSc1ccccc1)CC2)CC=C(C)C
• Canonical SMILES: CC(=CCN1CC2(CC1=O)CCN(CC2)C(=O)CSc1ccccc1)C
• InChI: InChI=1S/C21H28N2O2S/c1-17(2)8-11-23-16-21(14-19(23)24)9-12-22(13-10-21)20(25)15-26-18-6-4-3-5-7-18/h3-8H,9-16H2,1-2H3
• InChIKey: RLCJLOXZVXDEMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methylbut-2-en-1-yl)-8-[2-(phenylsulfanyl)acetyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC Traditional name: 2-(3-methylbut-2-en-1-yl)-8-[2-(phenylsulfanyl)acetyl]-2,8-diazaspiro[4.5]decan-3-one
• Synonyms: 2-(3-methyl-2-buten-1-yl)-8-[(phenylthio)acetyl]-2,8-diazaspiro[4.5]decan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.848078
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2097423
• LogD (pH = 7.4): 2.2097425
• Log P: 2.2097425
• Molar Refractivity: 108.344 cm^3
• Polarizability: 41.715057 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.79
• LOG S: -5.15
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 5