N-{1,9-dioxaspiro[5.5]undecan-4-yl}-4-methyl-1,2,3-thiadiazole-5-carboxamide

• ChemBase编号: 347240
• 分子式: C13H19N3O3S
• 平均质量: 297.37326
• 单一同位素质量: 297.11471248
• SMILES: c1(C(=O)NC2CC3(OCC2)CCOCC3)c(nns1)C
• Canonical SMILES: O=C(c1snnc1C)NC1CCOC2(C1)CCOCC2
• InChI: InChI=1S/C13H19N3O3S/c1-9-11(20-16-15-9)12(17)14-10-2-5-19-13(8-10)3-6-18-7-4-13/h10H,2-8H2,1H3,(H,14,17)
• InChIKey: OPBPSADDHJZWQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1,9-dioxaspiro[5.5]undecan-4-yl}-4-methyl-1,2,3-thiadiazole-5-carboxamide
• IUPAC传统名: N-{1,9-dioxaspiro[5.5]undecan-4-yl}-4-methyl-1,2,3-thiadiazole-5-carboxamide
• 别名: N-1,9-dioxaspiro[5.5]undec-4-yl-4-methyl-1,2,3-thiadiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.636132
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.25375274
• LogD (pH = 7.4): -0.25397304
• Log P: -0.2537497
• 摩尔折射率: 75.5473 cm^3
• 极化性: 28.504938 Å^3
• 极化表面积: 73.34 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: 1
• Log P: 0.4
• LOG S: -2.17
• 极化表面积: 73.34 Å^2
• 可自由旋转的化学键: 2