2-(2,3-dihydro-1H-inden-1-yl)-N-[2-(pyrrolidine-1-sulfonyl)ethyl]acetamide

• ChemBase编号: 784555
• 分子式: C17H24N2O3S
• 平均质量: 336.44906
• 单一同位素质量: 336.15076364
• SMILES: S(=O)(=O)(N1CCCC1)CCNC(=O)CC1c2c(CC1)cccc2
• Canonical SMILES: O=C(CC1CCc2c1cccc2)NCCS(=O)(=O)N1CCCC1
• InChI: InChI=1S/C17H24N2O3S/c20-17(13-15-8-7-14-5-1-2-6-16(14)15)18-9-12-23(21,22)19-10-3-4-11-19/h1-2,5-6,15H,3-4,7-13H2,(H,18,20)
• InChIKey: ZNEIYAHIXIEGDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1H-inden-1-yl)-N-[2-(pyrrolidine-1-sulfonyl)ethyl]acetamide
• IUPAC传统名: 2-(2,3-dihydro-1H-inden-1-yl)-N-[2-(pyrrolidine-1-sulfonyl)ethyl]acetamide
• 别名: 2-(2,3-dihydro-1H-inden-1-yl)-N-[2-(pyrrolidin-1-ylsulfonyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.524855
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.107575
• LogD (pH = 7.4): 1.1075752
• Log P: 1.1075752
• 摩尔折射率: 90.0292 cm^3
• 极化性: 35.58244 Å^3
• 极化表面积: 66.48 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: 3
• 质子供体: 1
• Log P: 2.34
• LOG S: -3.65
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 5