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

• ChemBase编号: 689019
• 分子式: C18H24N4O2S
• 平均质量: 360.47376
• 单一同位素质量: 360.16199703
• SMILES: c12c(N3CC4(C(=O)N(CCC4)CCOC)CC3)ncnc1sc(c2)C
• Canonical SMILES: COCCN1CCCC2(C1=O)CCN(C2)c1ncnc2c1cc(s2)C
• InChI: InChI=1S/C18H24N4O2S/c1-13-10-14-15(19-12-20-16(14)25-13)22-7-5-18(11-22)4-3-6-21(17(18)23)8-9-24-2/h10,12H,3-9,11H2,1-2H3
• InChIKey: PFHOGXKDDPNAEK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5361989
• LogD (pH = 7.4): 2.5463865
• Log P: 2.546518
• 摩尔折射率: 99.4698 cm^3
• 极化性: 37.675606 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.73
• LOG S: -3.31
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4