2,5-dimethyl-6-{1-oxa-8-azaspiro[4.5]decane-8-carbonyl}-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase编号: 588856
• 分子式: C17H21N3O3S
• 平均质量: 347.43194
• 单一同位素质量: 347.13036255
• SMILES: c12c(sc(c1C)C(=O)N1CCC3(OCCC3)CC1)nc([nH]c2=O)C
• Canonical SMILES: O=C(c1sc2c(c1C)c(=O)[nH]c(n2)C)N1CCC2(CC1)CCCO2
• InChI: InChI=1S/C17H21N3O3S/c1-10-12-14(21)18-11(2)19-15(12)24-13(10)16(22)20-7-5-17(6-8-20)4-3-9-23-17/h3-9H2,1-2H3,(H,18,19,21)
• InChIKey: YGEJLZGLDGSEHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dimethyl-6-{1-oxa-8-azaspiro[4.5]decane-8-carbonyl}-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC传统名: 2,5-dimethyl-6-{1-oxa-8-azaspiro[4.5]decane-8-carbonyl}-3H-thieno[2,3-d]pyrimidin-4-one
• 别名: 2,5-dimethyl-6-(1-oxa-8-azaspiro[4.5]dec-8-ylcarbonyl)thieno[2,3-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.544577
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9544007
• LogD (pH = 7.4): 0.95174664
• Log P: 0.9544839
• 摩尔折射率: 93.2588 cm^3
• 极化性: 34.17453 Å^3
• 极化表面积: 71.0 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.59
• LOG S: -2.24
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 1