N-(2-methoxyethyl)-N-[(5-methylthiophen-2-yl)methyl]-2-{3-oxo-2-azaspiro[4.4]nonan-2-yl}acetamide

• ChemBase编号: 556220
• 分子式: C19H28N2O3S
• 平均质量: 364.50222
• 单一同位素质量: 364.18206377
• SMILES: N1(C(=O)CC2(C1)CCCC2)CC(=O)N(Cc1sc(cc1)C)CCOC
• Canonical SMILES: COCCN(C(=O)CN1CC2(CC1=O)CCCC2)Cc1ccc(s1)C
• InChI: InChI=1S/C19H28N2O3S/c1-15-5-6-16(25-15)12-20(9-10-24-2)18(23)13-21-14-19(11-17(21)22)7-3-4-8-19/h5-6H,3-4,7-14H2,1-2H3
• InChIKey: NJNXBJURIGYOMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-N-[(5-methylthiophen-2-yl)methyl]-2-{3-oxo-2-azaspiro[4.4]nonan-2-yl}acetamide
• IUPAC传统名: N-(2-methoxyethyl)-N-[(5-methylthiophen-2-yl)methyl]-2-{3-oxo-2-azaspiro[4.4]nonan-2-yl}acetamide
• 别名: N-(2-methoxyethyl)-N-[(5-methyl-2-thienyl)methyl]-2-(3-oxo-2-azaspiro[4.4]non-2-yl)acetamide

理论计算性质

JChem

• Acid pKa: 19.399755
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1670845
• LogD (pH = 7.4): 2.1670845
• Log P: 2.1670845
• 摩尔折射率: 98.7266 cm^3
• 极化性: 38.203957 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.62
• LOG S: -4.09
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 7