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

• ChemBase编号: 427318
• 分子式: C17H22N4O2S
• 平均质量: 346.44718
• 单一同位素质量: 346.14634696
• SMILES: c12c(N3CC4(C(=O)N(CCC4)CCO)CC3)ncnc1sc(c2)C
• Canonical SMILES: OCCN1CCCC2(C1=O)CCN(C2)c1ncnc2c1cc(s2)C
• InChI: InChI=1S/C17H22N4O2S/c1-12-9-13-14(18-11-19-15(13)24-12)21-6-4-17(10-21)3-2-5-20(7-8-22)16(17)23/h9,11,22H,2-8,10H2,1H3
• InChIKey: LOJUXPWGVSNQIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-hydroxyethyl)-2-{6-methylthieno[2,3-d]pyrimidin-4-yl}-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(2-hydroxyethyl)-2-{6-methylthieno[2,3-d]pyrimidin-4-yl}-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(2-hydroxyethyl)-2-(6-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): 1.8930722
• LogD (pH = 7.4): 1.90326
• Log P: 1.9033915
• 摩尔折射率: 94.7186 cm^3
• 极化性: 35.769737 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: 1.09
• LOG S: -2.66
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 3