2-(2-hydroxyethyl)-8-{7-methylthieno[3,2-d]pyrimidin-4-yl}-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 539040
• 分子式: C18H24N4O2S
• 平均质量: 360.47376
• 单一同位素质量: 360.16199703
• SMILES: c12c(N3CC4(CN(C(=O)CC4)CCO)CCC3)ncnc2c(cs1)C
• Canonical SMILES: OCCN1CC2(CCCN(C2)c2ncnc3c2scc3C)CCC1=O
• InChI: InChI=1S/C18H24N4O2S/c1-13-9-25-16-15(13)19-12-20-17(16)22-6-2-4-18(11-22)5-3-14(24)21(10-18)7-8-23/h9,12,23H,2-8,10-11H2,1H3
• InChIKey: ZELVWRPQWLQBNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-hydroxyethyl)-8-{7-methylthieno[3,2-d]pyrimidin-4-yl}-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(2-hydroxyethyl)-8-{7-methylthieno[3,2-d]pyrimidin-4-yl}-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-(2-hydroxyethyl)-8-(7-methylthieno[3,2-d]pyrimidin-4-yl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 15.574227
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8726373
• LogD (pH = 7.4): 1.8778157
• Log P: 1.8778821
• 摩尔折射率: 98.7741 cm^3
• 极化性: 38.247738 Å^3
• 极化表面积: 69.56 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: 1
• Log P: 2.37
• LOG S: -3.85
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 3