2-[(1-ethyl-1H-pyrazol-4-yl)sulfonyl]-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 494031
• 分子式: C16H26N4O4S
• 平均质量: 370.46704
• 单一同位素质量: 370.16747633
• SMILES: S(=O)(=O)(c1cn(nc1)CC)N1CC2(C(=O)N(CCC2)CCOC)CC1
• Canonical SMILES: COCCN1CCCC2(C1=O)CCN(C2)S(=O)(=O)c1cnn(c1)CC
• InChI: InChI=1S/C16H26N4O4S/c1-3-19-12-14(11-17-19)25(22,23)20-8-6-16(13-20)5-4-7-18(15(16)21)9-10-24-2/h11-12H,3-10,13H2,1-2H3
• InChIKey: ZXVWDJWCLCDGDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-ethyl-1H-pyrazol-4-yl)sulfonyl]-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(1-ethylpyrazol-4-ylsulfonyl)-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(1-ethyl-1H-pyrazol-4-yl)sulfonyl]-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.28377253
• LogD (pH = 7.4): -0.2837698
• Log P: -0.28376973
• 摩尔折射率: 105.3177 cm^3
• 极化性: 36.82834 Å^3
• 极化表面积: 84.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.52
• LOG S: -2.35
• 极化表面积: 84.74 Å^2
• 可自由旋转的化学键: 5