8-[(1-methyl-1H-imidazol-4-yl)sulfonyl]-2-(3-methylbut-2-en-1-yl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase ID: 753262
• Molecular Formular: C17H26N4O3S
• Molecular Mass: 366.47834
• Monoisotopic Mass: 366.17256171
• SMILES: S(=O)(=O)(c1ncn(c1)C)N1CCC2(CN(C(=O)C2)CC=C(C)C)CC1
• Canonical SMILES: CC(=CCN1CC2(CC1=O)CCN(CC2)S(=O)(=O)c1ncn(c1)C)C
• InChI: InChI=1S/C17H26N4O3S/c1-14(2)4-7-20-12-17(10-16(20)22)5-8-21(9-6-17)25(23,24)15-11-19(3)13-18-15/h4,11,13H,5-10,12H2,1-3H3
• InChIKey: RUKHNBSEQFYQDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[(1-methyl-1H-imidazol-4-yl)sulfonyl]-2-(3-methylbut-2-en-1-yl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC Traditional name: 2-(3-methylbut-2-en-1-yl)-8-(1-methylimidazol-4-ylsulfonyl)-2,8-diazaspiro[4.5]decan-3-one
• Synonyms: 2-(3-methyl-2-buten-1-yl)-8-[(1-methyl-1H-imidazol-4-yl)sulfonyl]-2,8-diazaspiro[4.5]decan-3-one

CALCULATED PROPERTIES

JChem

• Polarizability: 37.689697 Å^3
• Polar Surface Area: 75.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.52677315
• LogD (pH = 7.4): 0.5275037
• Log P: 0.5275131
• Molar Refractivity: 97.8536 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 75.51 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 0
• Log P: 0.98
• LOG S: -2.71