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

• ChemBase编号: 834621
• 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)CCNCC2)Cc1cnc(nc1)SCCC
• Canonical SMILES: CCCSc1ncc(cn1)CN1CC2(CC1C(=O)O)CCNCC2
• InChI: InChI=1S/C17H26N4O2S/c1-2-7-24-16-19-9-13(10-20-16)11-21-12-17(3-5-18-6-4-17)8-14(21)15(22)23/h9-10,14,18H,2-8,11-12H2,1H3,(H,22,23)
• InChIKey: CWQQHAAEVCEIAY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.0276003
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.7343543
• LogD (pH = 7.4): -2.034308
• Log P: -0.86619794
• 摩尔折射率: 96.7625 cm^3
• 极化性: 37.666798 Å^3
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.17
• LOG S: -4.83
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 6