9-{7-methylthieno[3,2-d]pyrimidin-4-yl}-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 448359
• 分子式: C21H28N4O2S
• 平均质量: 400.53762
• 单一同位素质量: 400.19329716
• SMILES: c12c(N3CCC4(CN(C(=O)CC4)CC4OCCC4)CC3)ncnc2c(cs1)C
• Canonical SMILES: O=C1CCC2(CN1CC1CCCO1)CCN(CC2)c1ncnc2c1scc2C
• InChI: InChI=1S/C21H28N4O2S/c1-15-12-28-19-18(15)22-14-23-20(19)24-8-6-21(7-9-24)5-4-17(26)25(13-21)11-16-3-2-10-27-16/h12,14,16H,2-11,13H2,1H3
• InChIKey: AJTAHIAVDOVMIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-{7-methylthieno[3,2-d]pyrimidin-4-yl}-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-{7-methylthieno[3,2-d]pyrimidin-4-yl}-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(7-methylthieno[3,2-d]pyrimidin-4-yl)-2-(tetrahydrofuran-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.8253613
• LogD (pH = 7.4): 2.8305986
• Log P: 2.8306658
• 摩尔折射率: 110.8905 cm^3
• 极化性: 43.11084 Å^3
• 极化表面积: 58.56 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: 0
• Log P: 2.92
• LOG S: -4.61
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 3