acetic acid 1-(diphenylmethyl)azetidin-3-yl 2-carbamimidoylacetate

• ChemBase编号: 288513
• 分子式: C21H25N3O4
• 平均质量: 383.4409
• 单一同位素质量: 383.1845063
• SMILES: CC(=O)O.O=C(OC1CN(C(c2ccccc2)c2ccccc2)C1)CC(=N)N
• Canonical SMILES: O=C(CC(=N)N)OC1CN(C1)C(c1ccccc1)c1ccccc1.CC(=O)O
• InChI: InChI=1S/C19H21N3O2.C2H4O2/c20-17(21)11-18(23)24-16-12-22(13-16)19(14-7-3-1-4-8-14)15-9-5-2-6-10-15;1-2(3)4/h1-10,16,19H,11-13H2,(H3,20,21);1H3,(H,3,4)
• InChIKey: DCGRISOXIFQLPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: acetic acid 1-(diphenylmethyl)azetidin-3-yl 2-carbamimidoylacetate
• IUPAC传统名: acetic acid 1-(diphenylmethyl)azetidin-3-yl 2-carbamimidoylacetate
• 别名: 1-Benzhydrylazetidin-3-yl 3-amino-3-iminopropanoate acetate

登记号

• CAS号: 170749-59-4
• PubChem SID: 180674044
• PubChem CID: 45358292

理论计算性质

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.81086016
• LogD (pH = 7.4): 0.08231472
• Log P: 2.4932623
• 摩尔折射率: 102.7889 cm^3
• 极化性: 36.234028 Å^3
• 极化表面积: 79.41 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 95+%