7-[2-(5-methylthiophen-2-yl)ethyl]-2-oxa-7-azaspiro[4.5]decan-8-one

• ChemBase编号: 711899
• 分子式: C15H21NO2S
• 平均质量: 279.39774
• 单一同位素质量: 279.12929992
• SMILES: N1(C(=O)CCC2(C1)COCC2)CCc1sc(cc1)C
• Canonical SMILES: O=C1CCC2(CN1CCc1ccc(s1)C)COCC2
• InChI: InChI=1S/C15H21NO2S/c1-12-2-3-13(19-12)5-8-16-10-15(6-4-14(16)17)7-9-18-11-15/h2-3H,4-11H2,1H3
• InChIKey: OGZTZFMTROAEPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[2-(5-methylthiophen-2-yl)ethyl]-2-oxa-7-azaspiro[4.5]decan-8-one
• IUPAC传统名: 7-[2-(5-methylthiophen-2-yl)ethyl]-2-oxa-7-azaspiro[4.5]decan-8-one
• 别名: 7-[2-(5-methyl-2-thienyl)ethyl]-2-oxa-7-azaspiro[4.5]decan-8-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.2923079
• LogD (pH = 7.4): 2.292308
• Log P: 2.292308
• 摩尔折射率: 76.8438 cm^3
• 极化性: 29.610815 Å^3
• 极化表面积: 29.54 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: 2
• 质子供体: 0
• Log P: 2.15
• LOG S: -3.75
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 3