2-acetyl-8-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 539202
• 分子式: C15H22N4O3S
• 平均质量: 338.42518
• 单一同位素质量: 338.14126158
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(Cc1c(nns1)C)CC2)C(=O)C
• Canonical SMILES: CC(=O)N1CC2(CC1C(=O)O)CCN(CC2)Cc1snnc1C
• InChI: InChI=1S/C15H22N4O3S/c1-10-13(23-17-16-10)8-18-5-3-15(4-6-18)7-12(14(21)22)19(9-15)11(2)20/h12H,3-9H2,1-2H3,(H,21,22)
• InChIKey: ORZAMFLLFPEXNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-acetyl-8-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 2-acetyl-8-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 2-acetyl-8-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5515473
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.6477778
• LogD (pH = 7.4): -2.7623496
• Log P: -2.6489716
• 摩尔折射率: 86.311 cm^3
• 极化性: 33.021404 Å^3
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.05
• LOG S: -3.02
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 3