ethyl(methyl)[({1-[(6-methylpyridin-2-yl)methyl]pyrrolidin-3-yl}methyl)sulfamoyl]amine

• ChemBase编号: 409836
• 分子式: C15H26N4O2S
• 平均质量: 326.45754
• 单一同位素质量: 326.17764709
• SMILES: S(=O)(=O)(NCC1CN(Cc2nc(ccc2)C)CC1)N(CC)C
• Canonical SMILES: CCN(S(=O)(=O)NCC1CCN(C1)Cc1cccc(n1)C)C
• InChI: InChI=1S/C15H26N4O2S/c1-4-18(3)22(20,21)16-10-14-8-9-19(11-14)12-15-7-5-6-13(2)17-15/h5-7,14,16H,4,8-12H2,1-3H3
• InChIKey: SLNVANQJTRFELC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl(methyl)[({1-[(6-methylpyridin-2-yl)methyl]pyrrolidin-3-yl}methyl)sulfamoyl]amine
• IUPAC传统名: ethyl(methyl)[({1-[(6-methylpyridin-2-yl)methyl]pyrrolidin-3-yl}methyl)sulfamoyl]amine
• 别名: N-ethyl-N-methyl-N'-({1-[(6-methylpyridin-2-yl)methyl]pyrrolidin-3-yl}methyl)sulfamide

理论计算性质

JChem

• Acid pKa: 11.250628
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7788123
• LogD (pH = 7.4): -0.34093663
• Log P: -0.15943007
• 摩尔折射率: 88.3746 cm^3
• 极化性: 35.40462 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.19
• LOG S: -0.74
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 5