2-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-1,3-thiazole-4-carboxamide

• ChemBase编号: 665813
• 分子式: C13H19N3O3S
• 平均质量: 297.37326
• 单一同位素质量: 297.11471248
• SMILES: n1c(scc1C(=O)N)N1CCC2(CC1)OCCCC2O
• Canonical SMILES: OC1CCCOC21CCN(CC2)c1scc(n1)C(=O)N
• InChI: InChI=1S/C13H19N3O3S/c14-11(18)9-8-20-12(15-9)16-5-3-13(4-6-16)10(17)2-1-7-19-13/h8,10,17H,1-7H2,(H2,14,18)
• InChIKey: HPELSBFCCYRVKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-1,3-thiazole-4-carboxamide
• IUPAC传统名: 2-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-1,3-thiazole-4-carboxamide
• 别名: 2-(5-hydroxy-1-oxa-9-azaspiro[5.5]undec-9-yl)-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.785698
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.32123923
• LogD (pH = 7.4): 0.32124034
• Log P: 0.32124043
• 摩尔折射率: 75.7433 cm^3
• 极化性: 28.638142 Å^3
• 极化表面积: 88.68 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: -1.0
• LOG S: -1.82
• 极化表面积: 88.68 Å^2
• 可自由旋转的化学键: 2