8-(4-amino-5-methylpyrimidin-2-yl)-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 539737
• 分子式: C15H23N5O2
• 平均质量: 305.37542
• 单一同位素质量: 305.185175
• SMILES: n1c(N2CCC3(CN(C(C(=O)O)C3)C)CC2)ncc(c1N)C
• Canonical SMILES: CN1CC2(CC1C(=O)O)CCN(CC2)c1ncc(c(n1)N)C
• InChI: InChI=1S/C15H23N5O2/c1-10-8-17-14(18-12(10)16)20-5-3-15(4-6-20)7-11(13(21)22)19(2)9-15/h8,11H,3-7,9H2,1-2H3,(H,21,22)(H2,16,17,18)
• InChIKey: SJGJVUPGCNTSHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(4-amino-5-methylpyrimidin-2-yl)-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 8-(4-amino-5-methylpyrimidin-2-yl)-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 8-(4-amino-5-methyl-2-pyrimidinyl)-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.0995176
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.7023268
• LogD (pH = 7.4): -1.6554395
• Log P: -1.5574459
• 摩尔折射率: 85.9175 cm^3
• 极化性: 31.61219 Å^3
• 极化表面积: 95.58 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: 2
• Log P: 1.47
• LOG S: -4.75
• 极化表面积: 95.58 Å^2
• 可自由旋转的化学键: 2