9-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-methyl-3,9-diazaspiro[5.6]dodecane

• ChemBase编号: 615489
• 分子式: C16H27ClN4O2S
• 平均质量: 374.92918
• 单一同位素质量: 374.1543248
• SMILES: S(=O)(=O)(c1c(n(nc1C)C)Cl)N1CCC2(CCN(CC2)C)CCC1
• Canonical SMILES: CN1CCC2(CC1)CCCN(CC2)S(=O)(=O)c1c(C)nn(c1Cl)C
• InChI: InChI=1S/C16H27ClN4O2S/c1-13-14(15(17)20(3)18-13)24(22,23)21-9-4-5-16(8-12-21)6-10-19(2)11-7-16/h4-12H2,1-3H3
• InChIKey: IJLGEWJEQLVMLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-methyl-3,9-diazaspiro[5.6]dodecane
• IUPAC传统名: 9-(5-chloro-1,3-dimethylpyrazol-4-ylsulfonyl)-3-methyl-3,9-diazaspiro[5.6]dodecane
• 别名: 9-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-methyl-3,9-diazaspiro[5.6]dodecane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.4303455
• LogD (pH = 7.4): -1.5242081
• Log P: 1.030019
• 摩尔折射率: 108.6017 cm^3
• 极化性: 38.257225 Å^3
• 极化表面积: 58.44 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: 2.4
• LOG S: -2.98
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 1