8-(prop-2-ene-1-sulfonyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 413281
• Molecular Formular: C18H25N3O3S
• Molecular Mass: 363.4744
• Monoisotopic Mass: 363.16166268
• SMILES: S(=O)(=O)(N1CC2(CN(C(=O)CC2)Cc2cnccc2)CCC1)CC=C
• Canonical SMILES: C=CCS(=O)(=O)N1CCCC2(C1)CCC(=O)N(C2)Cc1cccnc1
• InChI: InChI=1S/C18H25N3O3S/c1-2-11-25(23,24)21-10-4-7-18(15-21)8-6-17(22)20(14-18)13-16-5-3-9-19-12-16/h2-3,5,9,12H,1,4,6-8,10-11,13-15H2
• InChIKey: XQZJEKVZJPADLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(prop-2-ene-1-sulfonyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 8-(prop-2-ene-1-sulfonyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 8-(allylsulfonyl)-2-(3-pyridinylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 70.58 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 0
• Log P: 1.14
• LOG S: -1.52

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.27051872
• LogD (pH = 7.4): 0.3417835
• Log P: 0.34279314
• Molar Refractivity: 96.6106 cm^3
• Polarizability: 38.206398 Å^3
• Polar Surface Area: 70.58 Å^2