9-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)sulfonyl]-1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane

• ChemBase编号: 795145
• 分子式: C16H29N5O2S
• 平均质量: 355.49876
• 单一同位素质量: 355.20419619
• SMILES: S(=O)(=O)(c1c(n(nc1)CC)C)N1CCC2(N(CCN(C2)C)C)CC1
• Canonical SMILES: CCn1ncc(c1C)S(=O)(=O)N1CCC2(CC1)CN(C)CCN2C
• InChI: InChI=1S/C16H29N5O2S/c1-5-21-14(2)15(12-17-21)24(22,23)20-8-6-16(7-9-20)13-18(3)10-11-19(16)4/h12H,5-11,13H2,1-4H3
• InChIKey: GYGRFZINXYBABE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)sulfonyl]-1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane
• IUPAC传统名: 9-(1-ethyl-5-methylpyrazol-4-ylsulfonyl)-1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane
• 别名: 9-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)sulfonyl]-1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.882924
• LogD (pH = 7.4): -1.1092312
• Log P: -0.19144753
• 摩尔折射率: 108.2018 cm^3
• 极化性: 37.817657 Å^3
• 极化表面积: 61.68 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: 5
• 质子供体: 0
• Log P: 0.97
• LOG S: -1.61
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 2