8-(3-methylpyrazin-2-yl)-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 528026
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(c1nccnc1C)CC2)CCC
• Canonical SMILES: CCCN1CC2(CC1C(=O)O)CCN(CC2)c1nccnc1C
• InChI: InChI=1S/C17H26N4O2/c1-3-8-21-12-17(11-14(21)16(22)23)4-9-20(10-5-17)15-13(2)18-6-7-19-15/h6-7,14H,3-5,8-12H2,1-2H3,(H,22,23)
• InChIKey: XSULZILNMFGFMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(3-methylpyrazin-2-yl)-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 8-(3-methylpyrazin-2-yl)-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 8-(3-methyl-2-pyrazinyl)-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.1640501
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.3980855
• LogD (pH = 7.4): -1.39807
• Log P: -1.3979747
• 摩尔折射率: 89.1159 cm^3
• 极化性: 34.13187 Å^3
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.74
• LOG S: -5.08
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 4