2-(4-ethyl-1,2,3-thiadiazole-5-carbonyl)-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 548741
• 分子式: C16H24N4O3S
• 平均质量: 352.45176
• 单一同位素质量: 352.15691165
• SMILES: c1(C(=O)N2CC3(C(=O)N(CCC3)CCOC)CC2)c(nns1)CC
• Canonical SMILES: COCCN1CCCC2(C1=O)CCN(C2)C(=O)c1snnc1CC
• InChI: InChI=1S/C16H24N4O3S/c1-3-12-13(24-18-17-12)14(21)20-8-6-16(11-20)5-4-7-19(15(16)22)9-10-23-2/h3-11H2,1-2H3
• InChIKey: AIQCQLLIGZKMHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-ethyl-1,2,3-thiadiazole-5-carbonyl)-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(4-ethyl-1,2,3-thiadiazole-5-carbonyl)-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(4-ethyl-1,2,3-thiadiazol-5-yl)carbonyl]-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.72925436
• LogD (pH = 7.4): 0.72925484
• Log P: 0.72925484
• 摩尔折射率: 91.8867 cm^3
• 极化性: 34.53305 Å^3
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.08
• LOG S: -3.15
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 5