2-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)sulfonyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 418373
• 分子式: C14H21ClN4O3S
• 平均质量: 360.85954
• 单一同位素质量: 360.10228923
• SMILES: S(=O)(=O)(c1c(n(nc1C)C)Cl)N1CC2(C(=O)N(CCC2)C)CC1
• Canonical SMILES: CN1CCCC2(C1=O)CCN(C2)S(=O)(=O)c1c(C)nn(c1Cl)C
• InChI: InChI=1S/C14H21ClN4O3S/c1-10-11(12(15)18(3)16-10)23(21,22)19-8-6-14(9-19)5-4-7-17(2)13(14)20/h4-9H2,1-3H3
• InChIKey: JJZFFWCTHZVKMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)sulfonyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(5-chloro-1,3-dimethylpyrazol-4-ylsulfonyl)-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)sulfonyl]-7-methyl-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): -0.14319515
• LogD (pH = 7.4): -0.14317691
• Log P: -0.14317669
• 摩尔折射率: 98.923 cm^3
• 极化性: 34.36002 Å^3
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.09
• LOG S: -2.76
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 1