N-{1,9-dioxaspiro[5.5]undecan-4-yl}-2-({6-methylthieno[2,3-d]pyrimidin-4-yl}sulfanyl)acetamide

• ChemBase编号: 731787
• 分子式: C18H23N3O3S2
• 平均质量: 393.52352
• 单一同位素质量: 393.11808361
• SMILES: c12c(sc(c2)C)ncnc1SCC(=O)NC1CC2(OCC1)CCOCC2
• Canonical SMILES: O=C(NC1CCOC2(C1)CCOCC2)CSc1ncnc2c1cc(s2)C
• InChI: InChI=1S/C18H23N3O3S2/c1-12-8-14-16(19-11-20-17(14)26-12)25-10-15(22)21-13-2-5-24-18(9-13)3-6-23-7-4-18/h8,11,13H,2-7,9-10H2,1H3,(H,21,22)
• InChIKey: HDEWAROUSLTPLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1,9-dioxaspiro[5.5]undecan-4-yl}-2-({6-methylthieno[2,3-d]pyrimidin-4-yl}sulfanyl)acetamide
• IUPAC传统名: N-{1,9-dioxaspiro[5.5]undecan-4-yl}-2-({6-methylthieno[2,3-d]pyrimidin-4-yl}sulfanyl)acetamide
• 别名: N-1,9-dioxaspiro[5.5]undec-4-yl-2-[(6-methylthieno[2,3-d]pyrimidin-4-yl)thio]acetamide

理论计算性质

JChem

• Acid pKa: 15.017568
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5912732
• LogD (pH = 7.4): 1.5912814
• Log P: 1.5912815
• 摩尔折射率: 103.9354 cm^3
• 极化性: 40.316895 Å^3
• 极化表面积: 73.34 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: 5
• 质子供体: 1
• Log P: 1.85
• LOG S: -3.79
• 极化表面积: 73.34 Å^2
• 可自由旋转的化学键: 4