2-{4-[ethyl(methyl)sulfamoyl]-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-9-yl}acetic acid

• ChemBase编号: 780805
• 分子式: C15H28N4O5S
• 平均质量: 376.47162
• 单一同位素质量: 376.17804102
• SMILES: S(=O)(=O)(N1CC2(N(CC1)C)CCN(C(=O)CC2)CC(=O)O)N(CC)C
• Canonical SMILES: CCN(S(=O)(=O)N1CCN(C2(C1)CCC(=O)N(CC2)CC(=O)O)C)C
• InChI: InChI=1S/C15H28N4O5S/c1-4-17(3)25(23,24)19-10-9-16(2)15(12-19)6-5-13(20)18(8-7-15)11-14(21)22/h4-12H2,1-3H3,(H,21,22)
• InChIKey: ZTPMJYOGCMGEFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[ethyl(methyl)sulfamoyl]-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-9-yl}acetic acid
• IUPAC传统名: {4-[ethyl(methyl)sulfamoyl]-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-9-yl}acetic acid
• 别名: (4-{[ethyl(methyl)amino]sulfonyl}-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodec-9-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 3.2449803
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -4.6077385
• LogD (pH = 7.4): -4.973783
• Log P: -4.6054006
• 摩尔折射率: 92.9225 cm^3
• 极化性: 37.116245 Å^3
• 极化表面积: 101.47 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: 6
• 质子供体: 1
• Log P: -1.02
• LOG S: -2.38
• 极化表面积: 101.47 Å^2
• 可自由旋转的化学键: 3