3-hexyl-8-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 315175
• 分子式: C17H26N4O3S
• 平均质量: 366.47834
• 单一同位素质量: 366.17256171
• SMILES: c1(C(=O)N2CCC3(OC(=O)N(C3)CCCCCC)CC2)c(nns1)C
• Canonical SMILES: CCCCCCN1CC2(OC1=O)CCN(CC2)C(=O)c1snnc1C
• InChI: InChI=1S/C17H26N4O3S/c1-3-4-5-6-9-21-12-17(24-16(21)23)7-10-20(11-8-17)15(22)14-13(2)18-19-25-14/h3-12H2,1-2H3
• InChIKey: LKSNGWWSYLIAOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hexyl-8-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-hexyl-8-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-hexyl-8-[(4-methyl-1,2,3-thiadiazol-5-yl)carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.962057
• LogD (pH = 7.4): 1.9620571
• Log P: 1.9620571
• 摩尔折射率: 95.9455 cm^3
• 极化性: 36.3594 Å^3
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.36
• LOG S: -3.89
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 6