methyl 2-bromo-2-[3-(1-bromo-2-methoxy-2-oxoethyl)adamantan-1-yl]acetate

• ChemBase编号: 84960
• 分子式: C16H22Br2O4
• 平均质量: 438.15148
• 单一同位素质量: 435.98848318
• SMILES: O=C(C(C12CC3(C(C(=O)OC)Br)CC(C1)CC(C3)C2)Br)OC
• Canonical SMILES: COC(=O)C(C12CC3CC(C1)CC(C2)(C3)C(C(=O)OC)Br)Br
• InChI: InChI=1S/C16H22Br2O4/c1-21-13(19)11(17)15-4-9-3-10(5-15)7-16(6-9,8-15)12(18)14(20)22-2/h9-12H,3-8H2,1-2H3
• InChIKey: XCTRAEBJMVZNIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-bromo-2-[3-(1-bromo-2-methoxy-2-oxoethyl)adamantan-1-yl]acetate
• IUPAC传统名: methyl 2-bromo-2-[3-(1-bromo-2-methoxy-2-oxoethyl)adamantan-1-yl]acetate
• 别名: methyl 2-bromo-2-[3-(1-bromo-2-methoxy-2-oxoethyl)-1-adamantyl]acetate

登记号

• MDL号: MFCD00154487
• PubChem SID: 162072076
• PubChem CID: 2795019

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.67843
• LogD (pH = 7.4): 3.67843
• Log P: 3.67843
• 摩尔折射率: 87.9626 cm^3
• 极化性: 35.290836 Å^3
• 极化表面积: 52.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true