(benzylsulfamoyl)[2-(1-methylpyrrolidin-2-yl)ethyl]amine

• ChemBase编号: 593973
• 分子式: C14H23N3O2S
• 平均质量: 297.41632
• 单一同位素质量: 297.15109799
• SMILES: S(=O)(=O)(NCc1ccccc1)NCCC1N(CCC1)C
• Canonical SMILES: CN1CCCC1CCNS(=O)(=O)NCc1ccccc1
• InChI: InChI=1S/C14H23N3O2S/c1-17-11-5-8-14(17)9-10-15-20(18,19)16-12-13-6-3-2-4-7-13/h2-4,6-7,14-16H,5,8-12H2,1H3
• InChIKey: IDMDWRLQTBWAAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (benzylsulfamoyl)[2-(1-methylpyrrolidin-2-yl)ethyl]amine
• IUPAC传统名: (benzylsulfamoyl)[2-(1-methylpyrrolidin-2-yl)ethyl]amine
• 别名: N-benzyl-N'-[2-(1-methylpyrrolidin-2-yl)ethyl]sulfamide

理论计算性质

Provided by Chembridge

• LOG S: -1.59
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 2
• Log P: 1.44

JChem

• 摩尔折射率: 81.3433 cm^3
• 极化性: 32.690807 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 10.932527
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.200894
• LogD (pH = 7.4): -0.46177816
• Log P: 0.72469014