3-methyl-8-{7-methylthieno[3,2-d]pyrimidin-4-yl}-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase编号: 539144
• 分子式: C16H20N4O2S
• 平均质量: 332.4206
• 单一同位素质量: 332.1306969
• SMILES: c12c(N3CCC4(OC(=O)N(C4)C)CCC3)ncnc2c(cs1)C
• Canonical SMILES: CN1CC2(OC1=O)CCCN(CC2)c1ncnc2c1scc2C
• InChI: InChI=1S/C16H20N4O2S/c1-11-8-23-13-12(11)17-10-18-14(13)20-6-3-4-16(5-7-20)9-19(2)15(21)22-16/h8,10H,3-7,9H2,1-2H3
• InChIKey: ZHQPPBTZMURXMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-8-{7-methylthieno[3,2-d]pyrimidin-4-yl}-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC传统名: 3-methyl-8-{7-methylthieno[3,2-d]pyrimidin-4-yl}-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• 别名: 3-methyl-8-(7-methylthieno[3,2-d]pyrimidin-4-yl)-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6648345
• LogD (pH = 7.4): 2.6700642
• Log P: 2.6701314
• 摩尔折射率: 89.3848 cm^3
• 极化性: 34.64499 Å^3
• 极化表面积: 58.56 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: 0
• Log P: 3.01
• LOG S: -4.2
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 1