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

• ChemBase编号: 62616
• 分子式: C15H21F3N4O3
• 平均质量: 362.3474496
• 单一同位素质量: 362.15657521
• SMILES: C(=O)(C1(NCC1)CCCc1nccnc1)N(C)C.O=C(O)C(F)(F)F
• Canonical SMILES: OC(=O)C(F)(F)F.CN(C(=O)C1(CCCc2cnccn2)CCN1)C
• InChI: InChI=1S/C13H20N4O.C2HF3O2/c1-17(2)12(18)13(6-7-16-13)5-3-4-11-10-14-8-9-15-11;3-2(4,5)1(6)7/h8-10,16H,3-7H2,1-2H3;(H,6,7)
• InChIKey: FQOSPKLBVDEAQL-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD21606028
• PubChem SID: 162028355
• PubChem CID: 71298770

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.714528
• LogD (pH = 7.4): -2.5448766
• Log P: -0.5572939
• 摩尔折射率: 68.832 cm^3
• 极化性: 27.041185 Å^3
• 极化表面积: 58.12 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