8-(4-propylpyrimidine-5-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 605497
• 分子式: C17H24N4O3
• 平均质量: 332.39746
• 单一同位素质量: 332.18484065
• SMILES: C(=O)(c1c(ncnc1)CCC)N1CCC2(CC(NC2)C(=O)O)CC1
• Canonical SMILES: CCCc1ncncc1C(=O)N1CCC2(CC1)CNC(C2)C(=O)O
• InChI: InChI=1S/C17H24N4O3/c1-2-3-13-12(9-18-11-20-13)15(22)21-6-4-17(5-7-21)8-14(16(23)24)19-10-17/h9,11,14,19H,2-8,10H2,1H3,(H,23,24)
• InChIKey: GCPTTXRWPQYZDO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.5852274
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.1485648
• LogD (pH = 7.4): -2.148602
• Log P: -2.1485343
• 摩尔折射率: 88.8843 cm^3
• 极化性: 34.028114 Å^3
• 极化表面积: 95.42 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: 6
• 质子供体: 2
• Log P: -0.59
• LOG S: -4.5
• 极化表面积: 95.42 Å^2
• 可自由旋转的化学键: 4