N-(2-methoxyethyl)-N-[(5-methylthiophen-2-yl)methyl]-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide

• ChemBase编号: 577008
• 分子式: C18H25NO4S
• 平均质量: 351.4604
• 单一同位素质量: 351.15042929
• SMILES: C1(C(=O)N(Cc2sc(cc2)C)CCOC)C2(OC(=O)C1)CCCC2
• Canonical SMILES: COCCN(C(=O)C1CC(=O)OC21CCCC2)Cc1ccc(s1)C
• InChI: InChI=1S/C18H25NO4S/c1-13-5-6-14(24-13)12-19(9-10-22-2)17(21)15-11-16(20)23-18(15)7-3-4-8-18/h5-6,15H,3-4,7-12H2,1-2H3
• InChIKey: HOQCYCOVIGDNSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-N-[(5-methylthiophen-2-yl)methyl]-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-N-[(5-methylthiophen-2-yl)methyl]-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide
• 别名: N-(2-methoxyethyl)-N-[(5-methyl-2-thienyl)methyl]-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 18.203285
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6833231
• LogD (pH = 7.4): 2.6833231
• Log P: 2.6833231
• 摩尔折射率: 91.9147 cm^3
• 极化性: 35.94159 Å^3
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.86
• LOG S: -3.35
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 6