8-(5,6-dimethylpyrimidin-4-yl)-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 707433
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: c1(c(c(ncn1)C)C)N1CCC2(CN(C(C(=O)O)C2)CCC)CC1
• Canonical SMILES: CCCN1CC2(CC1C(=O)O)CCN(CC2)c1ncnc(c1C)C
• InChI: InChI=1S/C18H28N4O2/c1-4-7-22-11-18(10-15(22)17(23)24)5-8-21(9-6-18)16-13(2)14(3)19-12-20-16/h12,15H,4-11H2,1-3H3,(H,23,24)
• InChIKey: ZMTZZSXJONXNDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(5,6-dimethylpyrimidin-4-yl)-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 8-(5,6-dimethylpyrimidin-4-yl)-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 8-(5,6-dimethyl-4-pyrimidinyl)-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.240536
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.8298623
• LogD (pH = 7.4): -0.38308755
• Log P: -0.3758365
• 摩尔折射率: 95.1352 cm^3
• 极化性: 35.891727 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: 1.95
• LOG S: -5.36
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 4