N-[(1-cyclooctylpyrrolidin-3-yl)methyl]-2-methanesulfonamidoacetamide

• ChemBase编号: 567210
• 分子式: C16H31N3O3S
• 平均质量: 345.50064
• 单一同位素质量: 345.20861287
• SMILES: S(=O)(=O)(NCC(=O)NCC1CN(CC1)C1CCCCCCC1)C
• Canonical SMILES: O=C(CNS(=O)(=O)C)NCC1CCN(C1)C1CCCCCCC1
• InChI: InChI=1S/C16H31N3O3S/c1-23(21,22)18-12-16(20)17-11-14-9-10-19(13-14)15-7-5-3-2-4-6-8-15/h14-15,18H,2-13H2,1H3,(H,17,20)
• InChIKey: JWGFGDRKCDWSSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclooctylpyrrolidin-3-yl)methyl]-2-methanesulfonamidoacetamide
• IUPAC传统名: N-[(1-cyclooctylpyrrolidin-3-yl)methyl]-2-methanesulfonamidoacetamide
• 别名: N~1~-[(1-cyclooctylpyrrolidin-3-yl)methyl]-N~2~-(methylsulfonyl)glycinamide

理论计算性质

JChem

• Acid pKa: 9.992485
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.130247
• LogD (pH = 7.4): -2.563077
• Log P: -0.41342822
• 摩尔折射率: 91.5526 cm^3
• 极化性: 36.811577 Å^3
• 极化表面积: 78.51 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: 2
• Log P: 1.54
• LOG S: -3.03
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 5