2-benzyl-8-[(1-ethyl-1H-pyrazol-4-yl)sulfonyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase ID: 852112
• Molecular Formular: C20H26N4O3S
• Molecular Mass: 402.51044
• Monoisotopic Mass: 402.17256171
• SMILES: S(=O)(=O)(c1cn(nc1)CC)N1CCC2(CN(C(=O)C2)Cc2ccccc2)CC1
• Canonical SMILES: CCn1ncc(c1)S(=O)(=O)N1CCC2(CC1)CC(=O)N(C2)Cc1ccccc1
• InChI: InChI=1S/C20H26N4O3S/c1-2-23-15-18(13-21-23)28(26,27)24-10-8-20(9-11-24)12-19(25)22(16-20)14-17-6-4-3-5-7-17/h3-7,13,15H,2,8-12,14,16H2,1H3
• InChIKey: WZZHEBNMIZNFJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzyl-8-[(1-ethyl-1H-pyrazol-4-yl)sulfonyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC Traditional name: 2-benzyl-8-(1-ethylpyrazol-4-ylsulfonyl)-2,8-diazaspiro[4.5]decan-3-one
• Synonyms: 2-benzyl-8-[(1-ethyl-1H-pyrazol-4-yl)sulfonyl]-2,8-diazaspiro[4.5]decan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.9757418
• LogD (pH = 7.4): 0.9757445
• Log P: 0.97574455
• Molar Refractivity: 118.835 cm^3
• Polarizability: 41.966972 Å^3
• Polar Surface Area: 75.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.04
• LOG S: -3.88
• Polar Surface Area: 75.51 Å^2
• Rotatable Bonds: 4