9-[(5-methyl-2,1,3-benzothiadiazol-4-yl)sulfonyl]-1,4,9-triazaspiro[5.5]undecan-5-one

• ChemBase编号: 503016
• 分子式: C15H19N5O3S2
• 平均质量: 381.47306
• 单一同位素质量: 381.09293149
• SMILES: S(=O)(=O)(c1c2c(nsn2)ccc1C)N1CCC2(C(=O)NCCN2)CC1
• Canonical SMILES: O=C1NCCNC21CCN(CC2)S(=O)(=O)c1c(C)ccc2c1nsn2
• InChI: InChI=1S/C15H19N5O3S2/c1-10-2-3-11-12(19-24-18-11)13(10)25(22,23)20-8-4-15(5-9-20)14(21)16-6-7-17-15/h2-3,17H,4-9H2,1H3,(H,16,21)
• InChIKey: USIVVHAWWYFHDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(5-methyl-2,1,3-benzothiadiazol-4-yl)sulfonyl]-1,4,9-triazaspiro[5.5]undecan-5-one
• IUPAC传统名: 9-(5-methyl-2,1,3-benzothiadiazol-4-ylsulfonyl)-1,4,9-triazaspiro[5.5]undecan-5-one
• 别名: 9-[(5-methyl-2,1,3-benzothiadiazol-4-yl)sulfonyl]-1,4,9-triazaspiro[5.5]undecan-5-one

理论计算性质

JChem

• Acid pKa: 13.011756
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.4105082
• LogD (pH = 7.4): 0.069010794
• Log P: 0.27877632
• 摩尔折射率: 94.5636 cm^3
• 极化性: 37.926804 Å^3
• 极化表面积: 104.29 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: 6
• 质子供体: 2
• Log P: 0.59
• LOG S: -2.48
• 极化表面积: 104.29 Å^2
• 可自由旋转的化学键: 1