8-{6-methylthieno[2,3-d]pyrimidin-4-yl}-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 372019
• 分子式: C15H18N4OS
• 平均质量: 302.39462
• 单一同位素质量: 302.12013222
• SMILES: c12c(N3CCC4(CC(=O)NC4)CC3)ncnc1sc(c2)C
• Canonical SMILES: O=C1NCC2(C1)CCN(CC2)c1ncnc2c1cc(s2)C
• InChI: InChI=1S/C15H18N4OS/c1-10-6-11-13(17-9-18-14(11)21-10)19-4-2-15(3-5-19)7-12(20)16-8-15/h6,9H,2-5,7-8H2,1H3,(H,16,20)
• InChIKey: RSAGRMMIBJNFNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{6-methylthieno[2,3-d]pyrimidin-4-yl}-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-{6-methylthieno[2,3-d]pyrimidin-4-yl}-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-(6-methylthieno[2,3-d]pyrimidin-4-yl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 14.024164
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8473436
• LogD (pH = 7.4): 1.8577486
• Log P: 1.8578831
• 摩尔折射率: 83.4778 cm^3
• 极化性: 31.452374 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.16
• LOG S: -2.4
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 1