2-{7-oxo-7H-[1,3]thiazolo[3,2-a]pyrimidine-5-carbonyl}-7-(propan-2-yl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 850996
• 分子式: C18H22N4O3S
• 平均质量: 374.45728
• 单一同位素质量: 374.14126158
• SMILES: c1(n2c(nc(=O)c1)scc2)C(=O)N1CC2(C(=O)N(C(C)C)CCC2)CC1
• Canonical SMILES: CC(N1CCCC2(C1=O)CCN(C2)C(=O)c1cc(=O)nc2n1ccs2)C
• InChI: InChI=1S/C18H22N4O3S/c1-12(2)21-6-3-4-18(16(21)25)5-7-20(11-18)15(24)13-10-14(23)19-17-22(13)8-9-26-17/h8-10,12H,3-7,11H2,1-2H3
• InChIKey: WQDZWTSJIWYJJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{7-oxo-7H-[1,3]thiazolo[3,2-a]pyrimidine-5-carbonyl}-7-(propan-2-yl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-isopropyl-2-{7-oxo-[1,3]thiazolo[3,2-a]pyrimidine-5-carbonyl}-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-isopropyl-2-[(7-oxo-7H-[1,3]thiazolo[3,2-a]pyrimidin-5-yl)carbonyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.57783747
• LogD (pH = 7.4): 0.5778385
• Log P: 0.5778385
• 摩尔折射率: 100.7145 cm^3
• 极化性: 37.982796 Å^3
• 极化表面积: 73.29 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: 0
• Log P: 0.24
• LOG S: -3.44
• 极化表面积: 74.99 Å^2
• 可自由旋转的化学键: 2