8-(4-ethyl-1,2,3-thiadiazole-5-carbonyl)-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 652737
• 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)C(CCC)C)CC2)c(nns1)CC
• Canonical SMILES: CCCC(N1CC2(OC1=O)CCN(CC2)C(=O)c1snnc1CC)C
• InChI: InChI=1S/C17H26N4O3S/c1-4-6-12(3)21-11-17(24-16(21)23)7-9-20(10-8-17)15(22)14-13(5-2)18-19-25-14/h12H,4-11H2,1-3H3
• InChIKey: XROPEUAVFCWGDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(4-ethyl-1,2,3-thiadiazole-5-carbonyl)-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-(4-ethyl-1,2,3-thiadiazole-5-carbonyl)-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[(4-ethyl-1,2,3-thiadiazol-5-yl)carbonyl]-3-(1-methylbutyl)-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): 2.1900306
• LogD (pH = 7.4): 2.1900308
• Log P: 2.1900308
• 摩尔折射率: 95.7892 cm^3
• 极化性: 36.35941 Å^3
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.18
• LOG S: -3.73
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 5