5-[(1S,5S)-3,6-diazabicyclo[3.2.2]nonan-3-ylmethyl]-N,N-dimethylpyridin-2-amine

• ChemBase编号: 719167
• 分子式: C15H24N4
• 平均质量: 260.37786
• 单一同位素质量: 260.20009679
• SMILES: N1(Cc2cnc(N(C)C)cc2)C[C@@H]2CN[C@H](C1)CC2
• Canonical SMILES: CN(c1ccc(cn1)CN1C[C@@H]2CC[C@H](C1)CN2)C
• InChI: InChI=1S/C15H24N4/c1-18(2)15-6-4-13(8-17-15)10-19-9-12-3-5-14(11-19)16-7-12/h4,6,8,12,14,16H,3,5,7,9-11H2,1-2H3/t12-,14-/m0/s1
• InChIKey: FBJDTJZYHMWYGU-JSGCOSHPSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(1S,5S)-3,6-diazabicyclo[3.2.2]nonan-3-ylmethyl]-N,N-dimethylpyridin-2-amine
• IUPAC传统名: 5-[(1S,5S)-3,6-diazabicyclo[3.2.2]nonan-3-ylmethyl]-N,N-dimethylpyridin-2-amine
• 别名: 5-[(1S*,5S*)-3,6-diazabicyclo[3.2.2]non-3-ylmethyl]-N,N-dimethylpyridin-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.5215666
• LogD (pH = 7.4): -1.0870104
• Log P: 1.4336294
• 摩尔折射率: 79.7627 cm^3
• 极化性: 30.587774 Å^3
• 极化表面积: 31.4 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.3
• LOG S: -1.2
• 极化表面积: 31.4 Å^2
• 可自由旋转的化学键: 3