4-(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 583232
• 分子式: C17H26N4O2S
• 平均质量: 350.47894
• 单一同位素质量: 350.17764709
• SMILES: c1(C(=O)N2CC3(N(CC2)C)CCC(=O)NCC3)c(nc(s1)C)CC
• Canonical SMILES: CCc1nc(sc1C(=O)N1CCN(C2(C1)CCNC(=O)CC2)C)C
• InChI: InChI=1S/C17H26N4O2S/c1-4-13-15(24-12(2)19-13)16(23)21-10-9-20(3)17(11-21)6-5-14(22)18-8-7-17/h4-11H2,1-3H3,(H,18,22)
• InChIKey: AWCDAHKEOKIGET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)carbonyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 13.935942
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6891408
• LogD (pH = 7.4): -0.11947295
• Log P: 0.15692204
• 摩尔折射率: 94.3456 cm^3
• 极化性: 36.056057 Å^3
• 极化表面积: 65.54 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: 1
• Log P: -0.47
• LOG S: -2.66
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 2