2-[(1-ethyl-3-methyl-1H-pyrazol-5-yl)sulfonyl]-7-propyl-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 612917
• 分子式: C17H28N4O3S
• 平均质量: 368.49422
• 单一同位素质量: 368.18821178
• SMILES: S(=O)(=O)(c1n(nc(c1)C)CC)N1CC2(C(=O)N(CCC2)CCC)CC1
• Canonical SMILES: CCCN1CCCC2(C1=O)CCN(C2)S(=O)(=O)c1cc(nn1CC)C
• InChI: InChI=1S/C17H28N4O3S/c1-4-9-19-10-6-7-17(16(19)22)8-11-20(13-17)25(23,24)15-12-14(3)18-21(15)5-2/h12H,4-11,13H2,1-3H3
• InChIKey: SAPOCKVRSKDAQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-ethyl-3-methyl-1H-pyrazol-5-yl)sulfonyl]-7-propyl-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(2-ethyl-5-methylpyrazol-3-ylsulfonyl)-7-propyl-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(1-ethyl-3-methyl-1H-pyrazol-5-yl)sulfonyl]-7-propyl-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8631773
• LogD (pH = 7.4): 0.863197
• Log P: 0.8631973
• 摩尔折射率: 107.3916 cm^3
• 极化性: 37.852726 Å^3
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.43
• LOG S: -3.11
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 4