N-[2-(3-methylthiophen-2-yl)ethyl]-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide

• ChemBase编号: 372122
• 分子式: C16H21NO3S
• 平均质量: 307.40784
• 单一同位素质量: 307.12421454
• SMILES: C1(C2(OC(=O)C1)CCCC2)C(=O)NCCc1c(ccs1)C
• Canonical SMILES: O=C1CC(C2(O1)CCCC2)C(=O)NCCc1sccc1C
• InChI: InChI=1S/C16H21NO3S/c1-11-5-9-21-13(11)4-8-17-15(19)12-10-14(18)20-16(12)6-2-3-7-16/h5,9,12H,2-4,6-8,10H2,1H3,(H,17,19)
• InChIKey: RGKAJUXFHAPMSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-methylthiophen-2-yl)ethyl]-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide
• IUPAC传统名: N-[2-(3-methylthiophen-2-yl)ethyl]-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide
• 别名: N-[2-(3-methyl-2-thienyl)ethyl]-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.571355
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.6628444
• LogD (pH = 7.4): 2.6628444
• Log P: 2.6628444
• 摩尔折射率: 80.8248 cm^3
• 极化性: 31.548002 Å^3
• 极化表面积: 55.4 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: 1
• Log P: 1.63
• LOG S: -2.83
• 极化表面积: 55.4 Å^2
• 可自由旋转的化学键: 4