8-[4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carbonyl]-1,3-dioxa-8-azaspiro[4.5]decan-2-one

• ChemBase编号: 618587
• 分子式: C15H20N2O4S
• 平均质量: 324.3953
• 单一同位素质量: 324.11437813
• SMILES: c1(sc(nc1C)C(C)C)C(=O)N1CCC2(OC(=O)OC2)CC1
• Canonical SMILES: CC(c1sc(c(n1)C)C(=O)N1CCC2(CC1)COC(=O)O2)C
• InChI: InChI=1S/C15H20N2O4S/c1-9(2)12-16-10(3)11(22-12)13(18)17-6-4-15(5-7-17)8-20-14(19)21-15/h9H,4-8H2,1-3H3
• InChIKey: UQXWCHNRVGTRKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carbonyl]-1,3-dioxa-8-azaspiro[4.5]decan-2-one
• IUPAC传统名: 8-(2-isopropyl-4-methyl-1,3-thiazole-5-carbonyl)-1,3-dioxa-8-azaspiro[4.5]decan-2-one
• 别名: 8-[(2-isopropyl-4-methyl-1,3-thiazol-5-yl)carbonyl]-1,3-dioxa-8-azaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6910923
• LogD (pH = 7.4): 1.6911467
• Log P: 1.6911473
• 摩尔折射率: 80.5759 cm^3
• 极化性: 31.185083 Å^3
• 极化表面积: 68.73 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: 0
• Log P: 0.39
• LOG S: -1.9
• 极化表面积: 68.73 Å^2
• 可自由旋转的化学键: 2