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

• ChemBase编号: 682600
• 分子式: C15H24N4O2S
• 平均质量: 324.44166
• 单一同位素质量: 324.16199703
• SMILES: c1(sc(nn1)CC)N1CC2(C(=O)N(CCC2)CCOC)CC1
• Canonical SMILES: COCCN1CCCC2(C1=O)CCN(C2)c1nnc(s1)CC
• InChI: InChI=1S/C15H24N4O2S/c1-3-12-16-17-14(22-12)19-8-6-15(11-19)5-4-7-18(13(15)20)9-10-21-2/h3-11H2,1-2H3
• InChIKey: ZPKCPJWTKFSZOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-ethyl-1,3,4-thiadiazol-2-yl)-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(5-ethyl-1,3,4-thiadiazol-2-yl)-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-(5-ethyl-1,3,4-thiadiazol-2-yl)-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): 1.2691009
• LogD (pH = 7.4): 1.2691196
• Log P: 1.2691199
• 摩尔折射率: 88.0151 cm^3
• 极化性: 32.747204 Å^3
• 极化表面积: 58.56 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: 4
• 质子供体: 0
• Log P: 0.51
• LOG S: -2.0
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5