2-methyl-1-{[3-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl}pyrrolidine

• ChemBase编号: 236209
• 分子式: C18H28BNO2
• 平均质量: 301.23142
• 单一同位素质量: 301.22130954
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1cc(CN2C(CCC2)C)ccc1
• Canonical SMILES: CC1CCCN1Cc1cccc(c1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C18H28BNO2/c1-14-8-7-11-20(14)13-15-9-6-10-16(12-15)19-21-17(2,3)18(4,5)22-19/h6,9-10,12,14H,7-8,11,13H2,1-5H3
• InChIKey: YVGVXWIAMMZCBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1-{[3-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl}pyrrolidine
• IUPAC传统名: 2-methyl-1-{[3-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl}pyrrolidine
• 别名: 2-methyl-1-{[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl}pyrrolidine

登记号

• MDL号: MFCD18775787
• PubChem SID: 164292119
• PubChem CID: 71755659

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3392357
• LogD (pH = 7.4): 3.1098146
• Log P: 4.526
• 摩尔折射率: 86.2156 cm^3
• 极化性: 35.86885 Å^3
• 极化表面积: 21.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 4.657

产品相关信息

• 纯度: 95%