7-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase编号: 645165
• 分子式: C16H20N4O2S
• 平均质量: 332.4206
• 单一同位素质量: 332.1306969
• SMILES: c12c(sc(c2C)C)ncnc1N1CC2(OC(=O)N(C2)C)CCC1
• Canonical SMILES: O=C1OC2(CN1C)CCCN(C2)c1ncnc2c1c(C)c(s2)C
• InChI: InChI=1S/C16H20N4O2S/c1-10-11(2)23-14-12(10)13(17-9-18-14)20-6-4-5-16(8-20)7-19(3)15(21)22-16/h9H,4-8H2,1-3H3
• InChIKey: IURKODDPNXMMGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 7-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• 别名: 7-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 可自由旋转的化学键: 1
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2258034
• LogD (pH = 7.4): 3.237493
• Log P: 3.2376442
• 摩尔折射率: 89.9003 cm^3
• 极化性: 33.924236 Å^3
• 极化表面积: 58.56 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 1
• 质子受体: 4
• 质子供体: 0
• Log P: 2.19
• LOG S: -3.49
• 极化表面积: 58.56 Å^2