2-methyl-8-{thieno[2,3-d]pyrimidin-4-yl}-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 358949
• 分子式: C16H20N4O2S
• 平均质量: 332.4206
• 单一同位素质量: 332.1306969
• SMILES: c1(c2c(ncn1)scc2)N1CCC2(CN(C(C(=O)O)C2)C)CC1
• Canonical SMILES: CN1CC2(CC1C(=O)O)CCN(CC2)c1ncnc2c1ccs2
• InChI: InChI=1S/C16H20N4O2S/c1-19-9-16(8-12(19)15(21)22)3-5-20(6-4-16)13-11-2-7-23-14(11)18-10-17-13/h2,7,10,12H,3-6,8-9H2,1H3,(H,21,22)
• InChIKey: MLJWYXOQZOMDJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-8-{thieno[2,3-d]pyrimidin-4-yl}-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 2-methyl-8-{thieno[2,3-d]pyrimidin-4-yl}-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 2-methyl-8-thieno[2,3-d]pyrimidin-4-yl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.1135131
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.67198336
• LogD (pH = 7.4): -0.65399075
• Log P: -0.65401
• 摩尔折射率: 89.5226 cm^3
• 极化性: 34.21809 Å^3
• 极化表面积: 69.56 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: 1.2
• LOG S: -4.72
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 2