1-(2-{1-[(2,5-dimethylthiophen-3-yl)sulfonyl]piperidin-2-yl}ethyl)pyrrolidin-2-one

• ChemBase编号: 343220
• 分子式: C17H26N2O3S2
• 平均质量: 370.52994
• 单一同位素质量: 370.1384847
• SMILES: S(=O)(=O)(c1c(sc(c1)C)C)N1C(CCN2C(=O)CCC2)CCCC1
• Canonical SMILES: Cc1sc(c(c1)S(=O)(=O)N1CCCCC1CCN1CCCC1=O)C
• InChI: InChI=1S/C17H26N2O3S2/c1-13-12-16(14(2)23-13)24(21,22)19-10-4-3-6-15(19)8-11-18-9-5-7-17(18)20/h12,15H,3-11H2,1-2H3
• InChIKey: PQVUDRPMMAXRTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{1-[(2,5-dimethylthiophen-3-yl)sulfonyl]piperidin-2-yl}ethyl)pyrrolidin-2-one
• IUPAC传统名: 1-{2-[1-(2,5-dimethylthiophen-3-ylsulfonyl)piperidin-2-yl]ethyl}pyrrolidin-2-one
• 别名: 1-(2-{1-[(2,5-dimethyl-3-thienyl)sulfonyl]-2-piperidinyl}ethyl)-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.541427
• LogD (pH = 7.4): 2.5414271
• Log P: 2.5414271
• 摩尔折射率: 97.0909 cm^3
• 极化性: 37.86108 Å^3
• 极化表面积: 57.69 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: 3
• 质子供体: 0
• Log P: 2.67
• LOG S: -4.18
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 4