3-(5-methyl-1,3,4-thiadiazol-2-yl)-1-{1-oxaspiro[4.5]decan-3-yl}urea

• ChemBase编号: 857387
• 分子式: C13H20N4O2S
• 平均质量: 296.3885
• 单一同位素质量: 296.1306969
• SMILES: c1(sc(nn1)C)NC(=O)NC1CC2(OC1)CCCCC2
• Canonical SMILES: O=C(Nc1nnc(s1)C)NC1COC2(C1)CCCCC2
• InChI: InChI=1S/C13H20N4O2S/c1-9-16-17-12(20-9)15-11(18)14-10-7-13(19-8-10)5-3-2-4-6-13/h10H,2-8H2,1H3,(H2,14,15,17,18)
• InChIKey: GNRRVEFZDOAMLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-methyl-1,3,4-thiadiazol-2-yl)-1-{1-oxaspiro[4.5]decan-3-yl}urea
• IUPAC传统名: 3-(5-methyl-1,3,4-thiadiazol-2-yl)-1-{1-oxaspiro[4.5]decan-3-yl}urea
• 别名: N-(5-methyl-1,3,4-thiadiazol-2-yl)-N'-1-oxaspiro[4.5]dec-3-ylurea

理论计算性质

JChem

• Acid pKa: 10.341389
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3077058
• LogD (pH = 7.4): 1.3072411
• Log P: 1.3077132
• 摩尔折射率: 78.2535 cm^3
• 极化性: 29.09596 Å^3
• 极化表面积: 76.14 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: 4
• 质子供体: 2
• Log P: 2.15
• LOG S: -3.19
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 2