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

• ChemBase编号: 794391
• 分子式: C12H16N4O3S
• 平均质量: 296.34544
• 单一同位素质量: 296.09431139
• SMILES: c1(sc(nn1)C)N1CCC2(C(C(=O)O)CC(=O)N2)CC1
• Canonical SMILES: O=C1CC(C2(N1)CCN(CC2)c1nnc(s1)C)C(=O)O
• InChI: InChI=1S/C12H16N4O3S/c1-7-14-15-11(20-7)16-4-2-12(3-5-16)8(10(18)19)6-9(17)13-12/h8H,2-6H2,1H3,(H,13,17)(H,18,19)
• InChIKey: UQVPMGZEPVXUFN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.039975
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.2497485
• LogD (pH = 7.4): -3.91362
• Log P: -0.7769015
• 摩尔折射率: 73.4282 cm^3
• 极化性: 27.180904 Å^3
• 极化表面积: 95.42 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.58
• LOG S: -1.32
• 极化表面积: 95.42 Å^2
• 可自由旋转的化学键: 2