N-[1-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-3-yl]ethane-1-sulfonamide

• ChemBase编号: 329085
• 分子式: C17H20N2O3S
• 平均质量: 332.4173
• 单一同位素质量: 332.11946351
• SMILES: S(=O)(=O)(NC1CC(=O)N(Cc2c3c(ccc2)cccc3)C1)CC
• Canonical SMILES: CCS(=O)(=O)NC1CC(=O)N(C1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C17H20N2O3S/c1-2-23(21,22)18-15-10-17(20)19(12-15)11-14-8-5-7-13-6-3-4-9-16(13)14/h3-9,15,18H,2,10-12H2,1H3
• InChIKey: KIBREYGYQLMVLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-3-yl]ethane-1-sulfonamide
• IUPAC传统名: N-[1-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-3-yl]ethanesulfonamide
• 别名: N-[1-(1-naphthylmethyl)-5-oxo-3-pyrrolidinyl]ethanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.394426
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1550164
• LogD (pH = 7.4): 1.1546317
• Log P: 1.1550213
• 摩尔折射率: 88.9996 cm^3
• 极化性: 36.502396 Å^3
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.08
• LOG S: -2.52
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 3