6'-bromo-2',3'-dihydro-1'H-spiro[cyclopropane-1,4'-isoquinoline]

• ChemBase编号: 797040
• 分子式: C11H12BrN
• 平均质量: 238.12368
• 单一同位素质量: 237.01531139
• SMILES: C12(CC1)c1c(ccc(c1)Br)CNC2
• Canonical SMILES: Brc1ccc2c(c1)C1(CNC2)CC1
• InChI: InChI=1S/C11H12BrN/c12-9-2-1-8-6-13-7-11(3-4-11)10(8)5-9/h1-2,5,13H,3-4,6-7H2
• InChIKey: KKZSOCJYXQWVDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6'-bromo-2',3'-dihydro-1'H-spiro[cyclopropane-1,4'-isoquinoline]
• IUPAC传统名: 6'-bromo-2',3'-dihydro-1'H-spiro[cyclopropane-1,4'-isoquinoline]
• 别名: 6'-BroMo-2',3'-dihydro-1'H-spiro[cyclopropane-1,4'-isoquinoline]

登记号

• CAS号: 885269-25-0

理论计算性质

• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): -0.47862855
• LogD (pH = 7.4): 0.87804097
• Log P: 2.6194835
• 摩尔折射率: 57.3059 cm^3
• 极化性: 22.233667 Å^3
• 极化表面积: 12.03 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 97%