N-{1,9-dioxaspiro[5.5]undecan-4-yl}-7-oxo-7H-[1,3]thiazolo[3,2-a]pyrimidine-5-carboxamide

• ChemBase编号: 324889
• 分子式: C16H19N3O4S
• 平均质量: 349.40476
• 单一同位素质量: 349.1096271
• SMILES: c12nc(=O)cc(n1ccs2)C(=O)NC1CC2(OCC1)CCOCC2
• Canonical SMILES: O=c1nc2sccn2c(c1)C(=O)NC1CCOC2(C1)CCOCC2
• InChI: InChI=1S/C16H19N3O4S/c20-13-9-12(19-4-8-24-15(19)18-13)14(21)17-11-1-5-23-16(10-11)2-6-22-7-3-16/h4,8-9,11H,1-3,5-7,10H2,(H,17,21)
• InChIKey: NVESKBDBDJUSLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1,9-dioxaspiro[5.5]undecan-4-yl}-7-oxo-7H-[1,3]thiazolo[3,2-a]pyrimidine-5-carboxamide
• IUPAC传统名: N-{1,9-dioxaspiro[5.5]undecan-4-yl}-7-oxo-[1,3]thiazolo[3,2-a]pyrimidine-5-carboxamide
• 别名: N-1,9-dioxaspiro[5.5]undec-4-yl-7-oxo-7H-[1,3]thiazolo[3,2-a]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.8015785
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.5249891
• LogD (pH = 7.4): -0.5249887
• Log P: -0.5249887
• 摩尔折射率: 90.8781 cm^3
• 极化性: 34.50608 Å^3
• 极化表面积: 80.23 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: 5
• 质子供体: 1
• Log P: -0.49
• LOG S: -3.13
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 2