3-(2-ethylbutyl)-8-[2-(methylsulfanyl)acetyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase ID: 483489
• Molecular Formular: C16H28N2O3S
• Molecular Mass: 328.47012
• Monoisotopic Mass: 328.18206377
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)CSC)CC2)CC(CC)CC
• Canonical SMILES: CSCC(=O)N1CCC2(CC1)OC(=O)N(C2)CC(CC)CC
• InChI: InChI=1S/C16H28N2O3S/c1-4-13(5-2)10-18-12-16(21-15(18)20)6-8-17(9-7-16)14(19)11-22-3/h13H,4-12H2,1-3H3
• InChIKey: FYGRTYSDYVAZRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-ethylbutyl)-8-[2-(methylsulfanyl)acetyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC Traditional name: 3-(2-ethylbutyl)-8-[2-(methylsulfanyl)acetyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• Synonyms: 3-(2-ethylbutyl)-8-[(methylthio)acetyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

CALCULATED PROPERTIES

JChem

• Log P: 1.7893143
• Molar Refractivity: 88.9522 cm^3
• Polarizability: 34.93613 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7893143
• LogD (pH = 7.4): 1.7893143

供应商提供(Chembridge)

• Log P: 3.09
• LOG S: -4.23
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 0