N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-N-methyl-2-{3-oxo-2-azaspiro[4.4]nonan-2-yl}acetamide

• ChemBase编号: 604098
• 分子式: C18H27N3O2S
• 平均质量: 349.49088
• 单一同位素质量: 349.18239812
• SMILES: c1(nc(sc1C)C)C(N(C(=O)CN1C(=O)CC2(C1)CCCC2)C)C
• Canonical SMILES: CC(c1nc(sc1C)C)N(C(=O)CN1CC2(CC1=O)CCCC2)C
• InChI: InChI=1S/C18H27N3O2S/c1-12(17-13(2)24-14(3)19-17)20(4)16(23)10-21-11-18(9-15(21)22)7-5-6-8-18/h12H,5-11H2,1-4H3
• InChIKey: UDPRWPMOCZYMEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-N-methyl-2-{3-oxo-2-azaspiro[4.4]nonan-2-yl}acetamide
• IUPAC传统名: N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-N-methyl-2-{3-oxo-2-azaspiro[4.4]nonan-2-yl}acetamide
• 别名: N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-N-methyl-2-(3-oxo-2-azaspiro[4.4]non-2-yl)acetamide

理论计算性质

JChem

• Acid pKa: 19.41793
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7299874
• LogD (pH = 7.4): 1.7332307
• Log P: 1.7332723
• 摩尔折射率: 94.414 cm^3
• 极化性: 36.553074 Å^3
• 极化表面积: 53.51 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: 1.86
• LOG S: -3.34
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4