2-ethyl-8-phenylmethanesulfonyl-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 546146
• Molecular Formular: C18H26N2O3S
• Molecular Mass: 350.47564
• Monoisotopic Mass: 350.1664137
• SMILES: S(=O)(=O)(N1CC2(CN(C(=O)CC2)CC)CCC1)Cc1ccccc1
• Canonical SMILES: CCN1CC2(CCCN(C2)S(=O)(=O)Cc2ccccc2)CCC1=O
• InChI: InChI=1S/C18H26N2O3S/c1-2-19-14-18(11-9-17(19)21)10-6-12-20(15-18)24(22,23)13-16-7-4-3-5-8-16/h3-5,7-8H,2,6,9-15H2,1H3
• InChIKey: NXCMYFDWMPAUAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-8-phenylmethanesulfonyl-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-ethyl-8-phenylmethanesulfonyl-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 8-(benzylsulfonyl)-2-ethyl-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1860236
• LogD (pH = 7.4): 1.1860237
• Log P: 1.1860237
• Molar Refractivity: 94.3534 cm^3
• Polarizability: 37.494286 Å^3
• Polar Surface Area: 57.69 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 0
• Log P: 2.46
• LOG S: -3.86
• Polar Surface Area: 57.69 Å^2