1-{2-methyl-2,7-diazaspiro[4.5]decan-7-yl}-2-(prop-2-en-1-ylsulfanyl)ethan-1-one

• ChemBase ID: 775411
• Molecular Formular: C14H24N2OS
• Molecular Mass: 268.41816
• Monoisotopic Mass: 268.1609344
• SMILES: N1(C(=O)CSCC=C)CC2(CN(CC2)C)CCC1
• Canonical SMILES: C=CCSCC(=O)N1CCCC2(C1)CCN(C2)C
• InChI: InChI=1S/C14H24N2OS/c1-3-9-18-10-13(17)16-7-4-5-14(12-16)6-8-15(2)11-14/h3H,1,4-12H2,2H3
• InChIKey: PGPOVFHKOBDTNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-methyl-2,7-diazaspiro[4.5]decan-7-yl}-2-(prop-2-en-1-ylsulfanyl)ethan-1-one
• IUPAC Traditional name: 1-{2-methyl-2,7-diazaspiro[4.5]decan-7-yl}-2-(prop-2-en-1-ylsulfanyl)ethanone
• Synonyms: 7-[(allylthio)acetyl]-2-methyl-2,7-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -2.0029552
• LogD (pH = 7.4): -0.41705862
• Log P: 1.2058926
• Molar Refractivity: 78.733 cm^3
• Polarizability: 30.617245 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.21
• LOG S: -3.04
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 4