2,2-dimethyl-3-(4-methyl-1,4-diazepane-1-carbonyl)cyclopropane-1-carboxylic acid

• ChemBase编号: 36273
• 分子式: C13H22N2O3
• 平均质量: 254.32538
• 单一同位素质量: 254.16304257
• SMILES: C1(C(C1C(=O)O)C(=O)N1CCN(CCC1)C)(C)C
• Canonical SMILES: CN1CCCN(CC1)C(=O)C1C(C1(C)C)C(=O)O
• InChI: InChI=1S/C13H22N2O3/c1-13(2)9(10(13)12(17)18)11(16)15-6-4-5-14(3)7-8-15/h9-10H,4-8H2,1-3H3,(H,17,18)
• InChIKey: DQYGRMHIKHASHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-dimethyl-3-(4-methyl-1,4-diazepane-1-carbonyl)cyclopropane-1-carboxylic acid
• IUPAC传统名: 2,2-dimethyl-3-(4-methyl-1,4-diazepane-1-carbonyl)cyclopropane-1-carboxylic acid
• 别名: 2,2-Dimethyl-3-[(4-methyl-1,4-diazepan-1-yl)-carbonyl]cyclopropanecarboxylic acid; 2,2-dimethyl-3-(4-methyl-1,4-diazepane-1-carbonyl)cyclopropanecarboxylic acid

登记号

• MDL号: MFCD12027563
• PubChem SID: 160999580
• PubChem CID: 25219949

理论计算性质

• Acid pKa: 4.2959304
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.7914035
• LogD (pH = 7.4): -2.8594458
• Log P: -2.7792165
• 摩尔折射率: 67.8376 cm^3
• 极化性: 26.497253 Å^3
• 极化表面积: 60.85 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

详细说明

InterBioScreen - BB_SC-10914

Diastereomers