N-methyl-2-[3-(pyrazin-2-yl)propyl]azetidine-2-carboxamide; trifluoroacetic acid

• ChemBase编号: 62615
• 分子式: C14H19F3N4O3
• 平均质量: 348.3208696
• 单一同位素质量: 348.14092515
• SMILES: C1(C(=O)NC)(NCC1)CCCc1nccnc1.O=C(O)C(F)(F)F
• Canonical SMILES: OC(=O)C(F)(F)F.CNC(=O)C1(CCCc2cnccn2)CCN1
• InChI: InChI=1S/C12H18N4O.C2HF3O2/c1-13-11(17)12(5-6-16-12)4-2-3-10-9-14-7-8-15-10;3-2(4,5)1(6)7/h7-9,16H,2-6H2,1H3,(H,13,17);(H,6,7)
• InChIKey: UMNRWATWLFNZGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[3-(pyrazin-2-yl)propyl]azetidine-2-carboxamide; trifluoroacetic acid
• IUPAC传统名: N-methyl-2-[3-(pyrazin-2-yl)propyl]azetidine-2-carboxamide; trifluoroacetic acid
• 别名: 2-(3-Pyrazin-2-yl-propyl)-azetidine-2-carboxylic acid methylamide trifluoroacetic acid salt

登记号

• MDL号: MFCD21606027
• PubChem SID: 162028354
• PubChem CID: 71298769

理论计算性质

• Acid pKa: 15.112586
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.9332602
• LogD (pH = 7.4): -2.7431145
• Log P: -0.7809699
• 摩尔折射率: 63.9353 cm^3
• 极化性: 25.202469 Å^3
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 6
• 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