2-{2-oxo-1-oxa-3,8-diazaspiro[4.6]undecan-8-yl}-1,3-thiazole-4-carboxamide

• ChemBase编号: 841306
• 分子式: C12H16N4O3S
• 平均质量: 296.34544
• 单一同位素质量: 296.09431139
• SMILES: n1c(scc1C(=O)N)N1CCC2(OC(=O)NC2)CCC1
• Canonical SMILES: O=C1NCC2(O1)CCCN(CC2)c1scc(n1)C(=O)N
• InChI: InChI=1S/C12H16N4O3S/c13-9(17)8-6-20-10(15-8)16-4-1-2-12(3-5-16)7-14-11(18)19-12/h6H,1-5,7H2,(H2,13,17)(H,14,18)
• InChIKey: SJFHVGOIYOHKJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-oxo-1-oxa-3,8-diazaspiro[4.6]undecan-8-yl}-1,3-thiazole-4-carboxamide
• IUPAC传统名: 2-{2-oxo-1-oxa-3,8-diazaspiro[4.6]undecan-8-yl}-1,3-thiazole-4-carboxamide
• 别名: 2-(2-oxo-1-oxa-3,8-diazaspiro[4.6]undec-8-yl)-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.340115
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5797438
• LogD (pH = 7.4): 0.57974076
• Log P: 0.57974505
• 摩尔折射率: 72.8891 cm^3
• 极化性: 27.446903 Å^3
• 极化表面积: 97.55 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: 2
• Log P: -0.78
• LOG S: -2.0
• 极化表面积: 97.55 Å^2
• 可自由旋转的化学键: 2