3-(2,6-dimethylmorpholine-4-carbonyl)-2,2-dimethylcyclopropane-1-carboxylic acid

• ChemBase编号: 36267
• 分子式: C13H21NO4
• 平均质量: 255.31014
• 单一同位素质量: 255.14705816
• SMILES: C1(C(C1C(=O)O)C(=O)N1CC(OC(C1)C)C)(C)C
• Canonical SMILES: CC1OC(C)CN(C1)C(=O)C1C(C1(C)C)C(=O)O
• InChI: InChI=1S/C13H21NO4/c1-7-5-14(6-8(2)18-7)11(15)9-10(12(16)17)13(9,3)4/h7-10H,5-6H2,1-4H3,(H,16,17)
• InChIKey: MCCIXOYTXXAQIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,6-dimethylmorpholine-4-carbonyl)-2,2-dimethylcyclopropane-1-carboxylic acid
• IUPAC传统名: 3-(2,6-dimethylmorpholine-4-carbonyl)-2,2-dimethylcyclopropane-1-carboxylic acid
• 别名: 3-[(2,6-Dimethylmorpholin-4-yl)carbonyl]-2,2-dimethylcyclopropanecarboxylic acid

登记号

• MDL号: MFCD12027556
• PubChem SID: 160999574
• PubChem CID: 25219942

理论计算性质

• Acid pKa: 4.4482293
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.46594825
• LogD (pH = 7.4): -2.2290485
• Log P: 0.62132037
• 摩尔折射率: 64.8342 cm^3
• 极化性: 25.698845 Å^3
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false