(heptan-4-yl)({8-methyl-8-azabicyclo[3.2.1]octan-3-yl}methyl)amine

• ChemBase编号: 278499
• 分子式: C16H32N2
• 平均质量: 252.43868
• 单一同位素质量: 252.25654903
• SMILES: N1(C2CC(CC1CC2)CNC(CCC)CCC)C
• Canonical SMILES: CCCC(NCC1CC2CCC(C1)N2C)CCC
• InChI: InChI=1S/C16H32N2/c1-4-6-14(7-5-2)17-12-13-10-15-8-9-16(11-13)18(15)3/h13-17H,4-12H2,1-3H3
• InChIKey: HAAOQISWKJIHJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (heptan-4-yl)({8-methyl-8-azabicyclo[3.2.1]octan-3-yl}methyl)amine
• IUPAC传统名: heptan-4-yl({8-methyl-8-azabicyclo[3.2.1]octan-3-yl}methyl)amine
• 别名: heptan-4-yl({8-methyl-8-azabicyclo[3.2.1]octan-3-yl}methyl)amine

登记号

• MDL号: MFCD12852300
• PubChem SID: 164334409
• PubChem CID: 54594898

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -3.176154
• LogD (pH = 7.4): -2.1876109
• Log P: 3.527425
• 摩尔折射率: 79.2613 cm^3
• 极化性: 31.84335 Å^3
• 极化表面积: 15.27 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 3.257

产品相关信息

• 纯度: 95%