8-(4-cyclobutyl-6-methylpyrimidin-2-yl)-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 839609
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: c1(nc(cc(n1)C)C1CCC1)N1CCC2(CN(C(C(=O)O)C2)C)CC1
• Canonical SMILES: Cc1nc(nc(c1)C1CCC1)N1CCC2(CC1)CC(N(C2)C)C(=O)O
• InChI: InChI=1S/C19H28N4O2/c1-13-10-15(14-4-3-5-14)21-18(20-13)23-8-6-19(7-9-23)11-16(17(24)25)22(2)12-19/h10,14,16H,3-9,11-12H2,1-2H3,(H,24,25)
• InChIKey: VDVCJEUSTKPEHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(4-cyclobutyl-6-methylpyrimidin-2-yl)-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 8-(4-cyclobutyl-6-methylpyrimidin-2-yl)-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 8-(4-cyclobutyl-6-methyl-2-pyrimidinyl)-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.0968223
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.36823657
• LogD (pH = 7.4): -0.32647032
• Log P: -0.32695857
• 摩尔折射率: 97.0456 cm^3
• 极化性: 37.007977 Å^3
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.78
• LOG S: -6.16
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 3