8-(ethanesulfonyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 722954
• Molecular Formular: C17H25N3O3S
• Molecular Mass: 351.4637
• Monoisotopic Mass: 351.16166268
• SMILES: S(=O)(=O)(N1CC2(CN(C(=O)CC2)Cc2cnccc2)CCC1)CC
• Canonical SMILES: CCS(=O)(=O)N1CCCC2(C1)CCC(=O)N(C2)Cc1cccnc1
• InChI: InChI=1S/C17H25N3O3S/c1-2-24(22,23)20-10-4-7-17(14-20)8-6-16(21)19(13-17)12-15-5-3-9-18-11-15/h3,5,9,11H,2,4,6-8,10,12-14H2,1H3
• InChIKey: OAAHGXRACDUNNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(ethanesulfonyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 8-(ethanesulfonyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 8-(ethylsulfonyl)-2-(3-pyridinylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.10392315
• LogD (pH = 7.4): -0.03265837
• Log P: -0.031648718
• Molar Refractivity: 92.1965 cm^3
• Polarizability: 36.616436 Å^3
• Polar Surface Area: 70.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.84
• LOG S: -1.18
• Polar Surface Area: 70.58 Å^2
• Rotatable Bonds: 3