4-[(dimethylsulfamoyl)amino]-1-(naphthalen-1-ylmethyl)pyrrolidin-2-one

• ChemBase编号: 732192
• 分子式: C17H21N3O3S
• 平均质量: 347.43194
• 单一同位素质量: 347.13036255
• SMILES: S(=O)(=O)(NC1CC(=O)N(Cc2c3c(ccc2)cccc3)C1)N(C)C
• Canonical SMILES: O=C1CC(CN1Cc1cccc2c1cccc2)NS(=O)(=O)N(C)C
• InChI: InChI=1S/C17H21N3O3S/c1-19(2)24(22,23)18-15-10-17(21)20(12-15)11-14-8-5-7-13-6-3-4-9-16(13)14/h3-9,15,18H,10-12H2,1-2H3
• InChIKey: PLTFIYDMAZCCNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(dimethylsulfamoyl)amino]-1-(naphthalen-1-ylmethyl)pyrrolidin-2-one
• IUPAC传统名: 4-[(dimethylsulfamoyl)amino]-1-(naphthalen-1-ylmethyl)pyrrolidin-2-one
• 别名: N,N-dimethyl-N'-[1-(1-naphthylmethyl)-5-oxo-3-pyrrolidinyl]sulfamide

理论计算性质

JChem

• Acid pKa: 10.502118
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6373165
• LogD (pH = 7.4): 0.6370178
• Log P: 0.6373218
• 摩尔折射率: 92.6953 cm^3
• 极化性: 38.029373 Å^3
• 极化表面积: 69.72 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: 5
• 质子供体: 1
• Log P: 2.82
• LOG S: -3.25
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 3