2-(2-methyl-1,3-thiazol-4-yl)-5-{3-oxa-9-azaspiro[5.5]undecane-9-carbonyl}pyrimidin-4-ol

• ChemBase编号: 738752
• 分子式: C18H22N4O3S
• 平均质量: 374.45728
• 单一同位素质量: 374.14126158
• SMILES: c1(nc(sc1)C)c1nc(c(C(=O)N2CCC3(CC2)CCOCC3)cn1)O
• Canonical SMILES: Cc1scc(n1)c1ncc(c(n1)O)C(=O)N1CCC2(CC1)CCOCC2
• InChI: InChI=1S/C18H22N4O3S/c1-12-20-14(11-26-12)15-19-10-13(16(23)21-15)17(24)22-6-2-18(3-7-22)4-8-25-9-5-18/h10-11H,2-9H2,1H3,(H,19,21,23)
• InChIKey: KXPHOJVMDPAONB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methyl-1,3-thiazol-4-yl)-5-{3-oxa-9-azaspiro[5.5]undecane-9-carbonyl}pyrimidin-4-ol
• IUPAC传统名: 2-(2-methyl-1,3-thiazol-4-yl)-5-{3-oxa-9-azaspiro[5.5]undecane-9-carbonyl}pyrimidin-4-ol
• 别名: 2-(2-methyl-1,3-thiazol-4-yl)-5-(3-oxa-9-azaspiro[5.5]undec-9-ylcarbonyl)pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.585166
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.4061692
• LogD (pH = 7.4): 2.4058971
• Log P: 2.4061725
• 摩尔折射率: 109.2917 cm^3
• 极化性: 37.68999 Å^3
• 极化表面积: 88.44 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: 6
• 质子供体: 1
• Log P: 0.01
• LOG S: -3.25
• 极化表面积: 88.44 Å^2
• 可自由旋转的化学键: 2