N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-2-oxo-1-oxaspiro[4.5]decane-4-carboxamide

• ChemBase编号: 724933
• 分子式: C16H23N3O3S2
• 平均质量: 369.50212
• 单一同位素质量: 369.11808361
• SMILES: C1(C2(OC(=O)C1)CCCCC2)C(=O)NCCCSc1sc(nn1)C
• Canonical SMILES: O=C(C1CC(=O)OC21CCCCC2)NCCCSc1nnc(s1)C
• InChI: InChI=1S/C16H23N3O3S2/c1-11-18-19-15(24-11)23-9-5-8-17-14(21)12-10-13(20)22-16(12)6-3-2-4-7-16/h12H,2-10H2,1H3,(H,17,21)
• InChIKey: QUSHJOMOIMWNPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-2-oxo-1-oxaspiro[4.5]decane-4-carboxamide
• IUPAC传统名: N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-2-oxo-1-oxaspiro[4.5]decane-4-carboxamide
• 别名: N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]propyl}-2-oxo-1-oxaspiro[4.5]decane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.895933
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.636454
• LogD (pH = 7.4): 1.6364565
• Log P: 1.6364566
• 摩尔折射率: 95.0244 cm^3
• 极化性: 36.631874 Å^3
• 极化表面积: 81.18 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: 1
• Log P: 1.58
• LOG S: -3.24
• 极化表面积: 81.18 Å^2
• 可自由旋转的化学键: 6