(1S,6R)-3-[(3,5-dichloropyridin-4-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane

• ChemBase编号: 626562
• 分子式: C13H17Cl2N3
• 平均质量: 286.20018
• 单一同位素质量: 285.07995292
• SMILES: c1(CN2C[C@H]3N[C@@H](CC2)CC3)c(Cl)cncc1Cl
• Canonical SMILES: Clc1cncc(c1CN1CC[C@@H]2N[C@H](C1)CC2)Cl
• InChI: InChI=1S/C13H17Cl2N3/c14-12-5-16-6-13(15)11(12)8-18-4-3-9-1-2-10(7-18)17-9/h5-6,9-10,17H,1-4,7-8H2/t9-,10+/m1/s1
• InChIKey: HPEWJRUYZXXZBR-ZJUUUORDSA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-3-[(3,5-dichloropyridin-4-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane
• IUPAC传统名: (1S,6R)-3-[(3,5-dichloropyridin-4-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane
• 别名: (1S*,6R*)-3-[(3,5-dichloropyridin-4-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3081856
• LogD (pH = 7.4): -1.1285409
• Log P: 1.9544225
• 摩尔折射率: 74.5556 cm^3
• 极化性: 29.54206 Å^3
• 极化表面积: 28.16 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.32
• LOG S: -2.26
• 极化表面积: 28.16 Å^2
• 可自由旋转的化学键: 2