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

• ChemBase编号: 630803
• 分子式: C16H26N4O3S
• 平均质量: 354.46764
• 单一同位素质量: 354.17256171
• SMILES: S(=O)(=O)(c1n(ncc1)CC)N1CC2(C(=O)N(C(C)C)CCC2)CC1
• Canonical SMILES: CCn1nccc1S(=O)(=O)N1CCC2(C1)CCCN(C2=O)C(C)C
• InChI: InChI=1S/C16H26N4O3S/c1-4-20-14(6-9-17-20)24(22,23)18-11-8-16(12-18)7-5-10-19(13(2)3)15(16)21/h6,9,13H,4-5,7-8,10-12H2,1-3H3
• InChIKey: PBHGSLZXSDORFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-ethyl-1H-pyrazol-5-yl)sulfonyl]-7-(propan-2-yl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(2-ethylpyrazol-3-ylsulfonyl)-7-isopropyl-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(1-ethyl-1H-pyrazol-5-yl)sulfonyl]-7-isopropyl-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): 0.6258769
• LogD (pH = 7.4): 0.6258797
• Log P: 0.62587976
• 摩尔折射率: 102.6949 cm^3
• 极化性: 36.098183 Å^3
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.79
• LOG S: -2.46
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 3