8-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 558213
• 分子式: C17H26N4O2S
• 平均质量: 350.47894
• 单一同位素质量: 350.17764709
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(Cc1cnc(nc1)SCC)CC2)C
• Canonical SMILES: CCSc1ncc(cn1)CN1CCC2(CC1)CN(C(C2)C(=O)O)C
• InChI: InChI=1S/C17H26N4O2S/c1-3-24-16-18-9-13(10-19-16)11-21-6-4-17(5-7-21)8-14(15(22)23)20(2)12-17/h9-10,14H,3-8,11-12H2,1-2H3,(H,22,23)
• InChIKey: XGIYUZZPOVBFHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 8-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 8-{[2-(ethylthio)-5-pyrimidinyl]methyl}-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.4508075
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.8700902
• LogD (pH = 7.4): -2.1028004
• Log P: -1.2014768
• 摩尔折射率: 97.5332 cm^3
• 极化性: 37.666756 Å^3
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.93
• LOG S: -4.62
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 5