8-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)sulfonyl]-2-ethyl-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 765944
• 分子式: C16H25ClN4O3S
• 平均质量: 388.9127
• 单一同位素质量: 388.13358936
• SMILES: S(=O)(=O)(c1c(n(nc1C)C)Cl)N1CC2(CN(C(=O)CC2)CC)CCC1
• Canonical SMILES: CCN1CC2(CCCN(C2)S(=O)(=O)c2c(C)nn(c2Cl)C)CCC1=O
• InChI: InChI=1S/C16H25ClN4O3S/c1-4-20-10-16(8-6-13(20)22)7-5-9-21(11-16)25(23,24)14-12(2)18-19(3)15(14)17/h4-11H2,1-3H3
• InChIKey: ODKQOMJNJFTSAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)sulfonyl]-2-ethyl-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-(5-chloro-1,3-dimethylpyrazol-4-ylsulfonyl)-2-ethyl-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)sulfonyl]-2-ethyl-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.3021546
• LogD (pH = 7.4): 0.3021728
• Log P: 0.30217302
• 摩尔折射率: 108.0668 cm^3
• 极化性: 38.009064 Å^3
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.8
• LOG S: -3.57
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 2