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

• ChemBase编号: 325769
• 分子式: C19H22N4O3S
• 平均质量: 386.46798
• 单一同位素质量: 386.14126158
• SMILES: N1(C(=O)C2CC2)C(C(=O)O)CC2(C1)CCN(c1c3c(ncn1)scc3)CC2
• Canonical SMILES: O=C(N1CC2(CC1C(=O)O)CCN(CC2)c1ncnc2c1ccs2)C1CC1
• InChI: InChI=1S/C19H22N4O3S/c24-17(12-1-2-12)23-10-19(9-14(23)18(25)26)4-6-22(7-5-19)15-13-3-8-27-16(13)21-11-20-15/h3,8,11-12,14H,1-2,4-7,9-10H2,(H,25,26)
• InChIKey: HSOPNSZNGDSXTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropanecarbonyl-8-{thieno[2,3-d]pyrimidin-4-yl}-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 2-cyclopropanecarbonyl-8-{thieno[2,3-d]pyrimidin-4-yl}-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 2-(cyclopropylcarbonyl)-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: 3.3544326
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.2720395
• LogD (pH = 7.4): -1.2194493
• Log P: 1.2775698
• 摩尔折射率: 101.193 cm^3
• 极化性: 38.73601 Å^3
• 极化表面积: 86.63 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: 0.98
• LOG S: -2.85
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 3