2-(2-methanesulfonylethyl)-7-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase ID: 314498
• Molecular Formular: C16H28N2O4S
• Molecular Mass: 344.46952
• Monoisotopic Mass: 344.17697839
• SMILES: C1(=O)C2(CN(CCS(=O)(=O)C)CC2)CCCN1C1CCOCC1
• Canonical SMILES: O=C1N(CCCC21CCN(C2)CCS(=O)(=O)C)C1CCOCC1
• InChI: InChI=1S/C16H28N2O4S/c1-23(20,21)12-9-17-8-6-16(13-17)5-2-7-18(15(16)19)14-3-10-22-11-4-14/h14H,2-13H2,1H3
• InChIKey: QESDJUBMRSCUFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methanesulfonylethyl)-7-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC Traditional name: 2-(2-methanesulfonylethyl)-7-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one
• Synonyms: 2-[2-(methylsulfonyl)ethyl]-7-(tetrahydro-2H-pyran-4-yl)-2,7-diazaspiro[4.5]decan-6-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -3.4431117
• LogD (pH = 7.4): -1.7251451
• Log P: -1.2170429
• Molar Refractivity: 89.1439 cm^3
• Polarizability: 35.663715 Å^3
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.32
• LOG S: -2.75
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 4