2-({6-methylthieno[2,3-d]pyrimidin-4-yl}sulfanyl)-1-{2-oxa-7-azaspiro[4.5]decan-7-yl}ethan-1-one

• ChemBase编号: 580687
• 分子式: C17H21N3O2S2
• 平均质量: 363.49754
• 单一同位素质量: 363.10751893
• SMILES: c12c(sc(c2)C)ncnc1SCC(=O)N1CC2(COCC2)CCC1
• Canonical SMILES: O=C(N1CCCC2(C1)COCC2)CSc1ncnc2c1cc(s2)C
• InChI: InChI=1S/C17H21N3O2S2/c1-12-7-13-15(18-11-19-16(13)24-12)23-8-14(21)20-5-2-3-17(9-20)4-6-22-10-17/h7,11H,2-6,8-10H2,1H3
• InChIKey: CIISTNJRZDWAKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({6-methylthieno[2,3-d]pyrimidin-4-yl}sulfanyl)-1-{2-oxa-7-azaspiro[4.5]decan-7-yl}ethan-1-one
• IUPAC传统名: 2-({6-methylthieno[2,3-d]pyrimidin-4-yl}sulfanyl)-1-{2-oxa-7-azaspiro[4.5]decan-7-yl}ethanone
• 别名: 7-{[(6-methylthieno[2,3-d]pyrimidin-4-yl)thio]acetyl}-2-oxa-7-azaspiro[4.5]decane

理论计算性质

JChem

• Acid pKa: 18.78444
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4509706
• LogD (pH = 7.4): 2.450979
• Log P: 2.450979
• 摩尔折射率: 97.7975 cm^3
• 极化性: 37.763702 Å^3
• 极化表面积: 55.32 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: 2.6
• LOG S: -4.05
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 3