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

• ChemBase编号: 330513
• 分子式: C14H21N5O3S
• 平均质量: 339.41324
• 单一同位素质量: 339.13651056
• SMILES: n1c(snc1N(C)C)N1CCC2(C(CC(=O)N2C)C(=O)O)CC1
• Canonical SMILES: OC(=O)C1CC(=O)N(C21CCN(CC2)c1snc(n1)N(C)C)C
• InChI: InChI=1S/C14H21N5O3S/c1-17(2)12-15-13(23-16-12)19-6-4-14(5-7-19)9(11(21)22)8-10(20)18(14)3/h9H,4-8H2,1-3H3,(H,21,22)
• InChIKey: MNOMHOVPNOPTPC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.32714
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.643641
• LogD (pH = 7.4): -2.347248
• Log P: 0.36457276
• 摩尔折射率: 87.9493 cm^3
• 极化性: 32.040607 Å^3
• 极化表面积: 89.87 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: 5
• 质子供体: 1
• Log P: -0.74
• LOG S: -2.35
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 3