2-{9-ethyl-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-4-yl}-1,3-thiazole-4-carboxamide

• ChemBase编号: 403646
• 分子式: C16H25N5O2S
• 平均质量: 351.467
• 单一同位素质量: 351.17289607
• SMILES: c1(nc(cs1)C(=O)N)N1CC2(N(CC1)C)CCN(C(=O)CC2)CC
• Canonical SMILES: CCN1CCC2(CCC1=O)CN(CCN2C)c1scc(n1)C(=O)N
• InChI: InChI=1S/C16H25N5O2S/c1-3-20-7-6-16(5-4-13(20)22)11-21(9-8-19(16)2)15-18-12(10-24-15)14(17)23/h10H,3-9,11H2,1-2H3,(H2,17,23)
• InChIKey: OPQCAMYVFCXLNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{9-ethyl-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-4-yl}-1,3-thiazole-4-carboxamide
• IUPAC传统名: 2-{9-ethyl-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecan-4-yl}-1,3-thiazole-4-carboxamide
• 别名: 2-(9-ethyl-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodec-4-yl)-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.213561
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8452846
• LogD (pH = 7.4): -0.12731755
• Log P: 0.38078797
• 摩尔折射率: 94.2842 cm^3
• 极化性: 35.529823 Å^3
• 极化表面积: 82.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.4
• LOG S: -2.73
• 极化表面积: 82.77 Å^2
• 可自由旋转的化学键: 3