N-(cyclopropylmethyl)azetidine-3-carboxamide; trifluoroacetic acid

• ChemBase编号: 62271
• 分子式: C10H15F3N2O3
• 平均质量: 268.2329096
• 单一同位素质量: 268.10347701
• SMILES: C(=O)(C1CNC1)NCC1CC1.O=C(O)C(F)(F)F
• Canonical SMILES: OC(=O)C(F)(F)F.O=C(C1CNC1)NCC1CC1
• InChI: InChI=1S/C8H14N2O.C2HF3O2/c11-8(7-4-9-5-7)10-3-6-1-2-6;3-2(4,5)1(6)7/h6-7,9H,1-5H2,(H,10,11);(H,6,7)
• InChIKey: YLHOWBBRQAGLKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclopropylmethyl)azetidine-3-carboxamide; trifluoroacetic acid
• IUPAC传统名: N-(cyclopropylmethyl)azetidine-3-carboxamide; trifluoroacetic acid
• 别名: Azetidine-3-carboxylic acid cyclopropylmethyl-amide trifluoroacetic acid salt

登记号

• MDL号: MFCD16621943
• PubChem SID: 162028010
• PubChem CID: 71298631

理论计算性质

• Acid pKa: 15.949771
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -3.6548538
• LogD (pH = 7.4): -2.4762123
• Log P: -0.49977952
• 摩尔折射率: 42.2262 cm^3
• 极化性: 16.74643 Å^3
• 极化表面积: 41.13 Å^2
• 可自由旋转的化学键: 4
• 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