3-benzyl-3,8-diazabicyclo[3.2.1]octane

• ChemBase编号: 118517
• 分子式: C13H18N2
• 平均质量: 202.29542
• 单一同位素质量: 202.14699859
• SMILES: N1(CC2NC(C1)CC2)Cc1ccccc1
• Canonical SMILES: C1CC2NC1CN(C2)Cc1ccccc1
• InChI: InChI=1S/C13H18N2/c1-2-4-11(5-3-1)8-15-9-12-6-7-13(10-15)14-12/h1-5,12-14H,6-10H2
• InChIKey: QXMPIEOTDBYZDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-benzyl-3,8-diazabicyclo[3.2.1]octane
• IUPAC传统名: 3-benzyl-3,8-diazabicyclo[3.2.1]octane
• 别名: 3-(Phenylmethyl)-3,8-diazabicyclo[3.2.1]octane; 3-Benzyl-3,8-diazabicyclo[3.2.1]octane; 3-benzyl-3,8-diazabicyclo[3.2.1]octane dihydrochloride

登记号

• CAS号: 67571-90-8
• MDL号: MFCD20441694
• PubChem SID: 162106907
• PubChem CID: 12430594

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.3656421
• LogD (pH = 7.4): -0.7718595
• Log P: 1.9040458
• 摩尔折射率: 62.2375 cm^3
• 极化性: 24.857315 Å^3
• 极化表面积: 15.27 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 分配系数: 1.986
• 疏水性(logP): 2.189

产品相关信息

• 纯度: 95%; 95+%
• 成盐信息: 2 HCl

详细说明

Toronto Research Chemicals - B251290

A novel substituted diazabicyclooctane derivative as monoamine neurotransmitter re-uptake inhibitors.

参考文献

• Maeda, K, et al.: J. Biol. Chem., 276, 35194 (2001) Castonguay, L, et al.: Biochem., 42, 1544 (2003)
• Dorr, P, et al.: Antimicrob. Agents Chemother., 49, 4721 (2003)