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

• ChemBase编号: 738348
• 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(CCC2)CCC)CC1
• Canonical SMILES: CCCN1CCCC2(C1=O)CCN(C2)C(=O)c1cc(=O)nc2n1ccs2
• InChI: InChI=1S/C18H22N4O3S/c1-2-6-20-7-3-4-18(16(20)25)5-8-21(12-18)15(24)13-11-14(23)19-17-22(13)9-10-26-17/h9-11H,2-8,12H2,1H3
• InChIKey: CEFPCQRIHVVQMR-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-propyl-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-{7-oxo-[1,3]thiazolo[3,2-a]pyrimidine-5-carbonyl}-7-propyl-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(7-oxo-7H-[1,3]thiazolo[3,2-a]pyrimidin-5-yl)carbonyl]-7-propyl-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): 0.6837847
• LogD (pH = 7.4): 0.68378586
• Log P: 0.68378586
• 摩尔折射率: 100.8197 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: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.42
• LOG S: -2.29
• 极化表面积: 74.99 Å^2
• 可自由旋转的化学键: 3