2-methyl-1-{[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl}pyrrolidine

• ChemBase编号: 236469
• 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)c1ccc(CN2C(CCC2)C)cc1
• Canonical SMILES: CC1CCCN1Cc1ccc(cc1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C18H28BNO2/c1-14-7-6-12-20(14)13-15-8-10-16(11-9-15)19-21-17(2,3)18(4,5)22-19/h8-11,14H,6-7,12-13H2,1-5H3
• InChIKey: TZAKEDJGYFUVMY-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD18781106
• PubChem SID: 164292379
• PubChem CID: 71755720

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.011741
• LogD (pH = 7.4): 2.6173692
• Log P: 4.526
• 摩尔折射率: 86.2156 cm^3
• 极化性: 35.8688 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%