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

• ChemBase编号: 529457
• 分子式: C17H22N4O2S
• 平均质量: 346.44718
• 单一同位素质量: 346.14634696
• SMILES: c1(c2c(nc(n1)C)scc2)N1CC2(C(=O)N(CCC2)CCO)CC1
• Canonical SMILES: OCCN1CCCC2(C1=O)CCN(C2)c1nc(C)nc2c1ccs2
• InChI: InChI=1S/C17H22N4O2S/c1-12-18-14(13-3-10-24-15(13)19-12)21-7-5-17(11-21)4-2-6-20(8-9-22)16(17)23/h3,10,22H,2,4-9,11H2,1H3
• InChIKey: GVMBNPORXGLHOO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.574232
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8027979
• LogD (pH = 7.4): 1.9084239
• Log P: 1.9099545
• 摩尔折射率: 94.2867 cm^3
• 极化性: 35.773544 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: 0.91
• LOG S: -2.5
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 3