1-{2-methyl-2,8-diazaspiro[4.5]decan-8-yl}-2-(propan-2-ylsulfanyl)ethan-1-one

• ChemBase ID: 333846
• Molecular Formular: C14H26N2OS
• Molecular Mass: 270.43404
• Monoisotopic Mass: 270.17658446
• SMILES: N1(C(=O)CSC(C)C)CCC2(CN(CC2)C)CC1
• Canonical SMILES: CN1CCC2(C1)CCN(CC2)C(=O)CSC(C)C
• InChI: InChI=1S/C14H26N2OS/c1-12(2)18-10-13(17)16-8-5-14(6-9-16)4-7-15(3)11-14/h12H,4-11H2,1-3H3
• InChIKey: IEVHLRHCZXCFAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-methyl-2,8-diazaspiro[4.5]decan-8-yl}-2-(propan-2-ylsulfanyl)ethan-1-one
• IUPAC Traditional name: 2-(isopropylsulfanyl)-1-{2-methyl-2,8-diazaspiro[4.5]decan-8-yl}ethanone
• Synonyms: 8-[(isopropylthio)acetyl]-2-methyl-2,8-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -2.3853183
• LogD (pH = 7.4): -1.0669218
• Log P: 0.9883403
• Molar Refractivity: 78.9409 cm^3
• Polarizability: 30.857107 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 1.13
• LOG S: -2.14
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 3