9-(2-hydroxyethyl)-1-methyl-4-{thieno[3,2-d]pyrimidin-4-yl}-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 592657
• 分子式: C18H25N5O2S
• 平均质量: 375.4884
• 单一同位素质量: 375.17289607
• SMILES: c1(N2CC3(N(CC2)C)CCN(C(=O)CC3)CCO)c2sccc2ncn1
• Canonical SMILES: OCCN1CCC2(CCC1=O)CN(CCN2C)c1ncnc2c1scc2
• InChI: InChI=1S/C18H25N5O2S/c1-21-7-8-23(17-16-14(3-11-26-16)19-13-20-17)12-18(21)4-2-15(25)22(6-5-18)9-10-24/h3,11,13,24H,2,4-10,12H2,1H3
• InChIKey: CQHNBMWCPJXGSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(2-hydroxyethyl)-1-methyl-4-{thieno[3,2-d]pyrimidin-4-yl}-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 9-(2-hydroxyethyl)-1-methyl-4-{thieno[3,2-d]pyrimidin-4-yl}-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-(2-hydroxyethyl)-1-methyl-4-thieno[3,2-d]pyrimidin-4-yl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 15.574261
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.8637805
• LogD (pH = 7.4): -0.09016912
• Log P: 0.68716687
• 摩尔折射率: 102.3857 cm^3
• 极化性: 39.85914 Å^3
• 极化表面积: 72.8 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: 5
• 质子供体: 1
• Log P: 1.81
• LOG S: -3.48
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 3