7-(2-methoxyethyl)-2-{thieno[3,2-d]pyrimidin-4-yl}-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 628731
• 分子式: C17H22N4O2S
• 平均质量: 346.44718
• 单一同位素质量: 346.14634696
• SMILES: C12(C(=O)N(CCC2)CCOC)CN(c2c3sccc3ncn2)CC1
• Canonical SMILES: COCCN1CCCC2(C1=O)CCN(C2)c1ncnc2c1scc2
• InChI: InChI=1S/C17H22N4O2S/c1-23-9-8-20-6-2-4-17(16(20)22)5-7-21(11-17)15-14-13(3-10-24-14)18-12-19-15/h3,10,12H,2,4-9,11H2,1H3
• InChIKey: UQJNYTCERSIIMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-methoxyethyl)-2-{thieno[3,2-d]pyrimidin-4-yl}-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(2-methoxyethyl)-2-{thieno[3,2-d]pyrimidin-4-yl}-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(2-methoxyethyl)-2-thieno[3,2-d]pyrimidin-4-yl-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): 1.9117382
• LogD (pH = 7.4): 1.9189527
• Log P: 1.9190454
• 摩尔折射率: 94.0889 cm^3
• 极化性: 36.564068 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.17
• LOG S: -3.58
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4