2-acetyl-8-{7-methylthieno[3,2-d]pyrimidin-4-yl}-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 426864
• 分子式: C18H22N4O3S
• 平均质量: 374.45728
• 单一同位素质量: 374.14126158
• SMILES: c12c(N3CCC4(CN(C(C(=O)O)C4)C(=O)C)CC3)ncnc2c(cs1)C
• Canonical SMILES: CC(=O)N1CC2(CC1C(=O)O)CCN(CC2)c1ncnc2c1scc2C
• InChI: InChI=1S/C18H22N4O3S/c1-11-8-26-15-14(11)19-10-20-16(15)21-5-3-18(4-6-21)7-13(17(24)25)22(9-18)12(2)23/h8,10,13H,3-7,9H2,1-2H3,(H,24,25)
• InChIKey: NMCHBCNDJZFMQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-acetyl-8-{7-methylthieno[3,2-d]pyrimidin-4-yl}-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 2-acetyl-8-{7-methylthieno[3,2-d]pyrimidin-4-yl}-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 2-acetyl-8-(7-methylthieno[3,2-d]pyrimidin-4-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.550193
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.6640653
• LogD (pH = 7.4): -1.07294
• Log P: 1.4728826
• 摩尔折射率: 98.5104 cm^3
• 极化性: 38.17334 Å^3
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.98
• LOG S: -3.62
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 2