N-(2-methanesulfonylethyl)-1-(pyrrolidin-1-yl)cyclopentane-1-carboxamide

• ChemBase编号: 315485
• 分子式: C13H24N2O3S
• 平均质量: 288.40626
• 单一同位素质量: 288.15076364
• SMILES: S(=O)(=O)(CCNC(=O)C1(N2CCCC2)CCCC1)C
• Canonical SMILES: O=C(C1(CCCC1)N1CCCC1)NCCS(=O)(=O)C
• InChI: InChI=1S/C13H24N2O3S/c1-19(17,18)11-8-14-12(16)13(6-2-3-7-13)15-9-4-5-10-15/h2-11H2,1H3,(H,14,16)
• InChIKey: FIOZRIVTVIENSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methanesulfonylethyl)-1-(pyrrolidin-1-yl)cyclopentane-1-carboxamide
• IUPAC传统名: N-(2-methanesulfonylethyl)-1-(pyrrolidin-1-yl)cyclopentane-1-carboxamide
• 别名: N-[2-(methylsulfonyl)ethyl]-1-pyrrolidin-1-ylcyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.176097
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6884953
• LogD (pH = 7.4): -0.37333864
• Log P: -0.24677476
• 摩尔折射率: 74.853 cm^3
• 极化性: 30.157616 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: 4
• 质子供体: 1
• Log P: 0.7
• LOG S: -1.9
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 5