5-{[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-N,N-dimethylpyridin-2-amine

• ChemBase编号: 694077
• 分子式: C22H30N4
• 平均质量: 350.5004
• 单一同位素质量: 350.24704698
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1ccccc1)Cc1cnc(N(C)C)cc1
• Canonical SMILES: CN(c1ccc(cn1)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccc1)C
• InChI: InChI=1S/C22H30N4/c1-24(2)22-11-9-19(12-23-22)15-26-16-20-8-10-21(26)17-25(14-20)13-18-6-4-3-5-7-18/h3-7,9,11-12,20-21H,8,10,13-17H2,1-2H3/t20-,21+/m0/s1
• InChIKey: RIATYFYRSBPYRX-LEWJYISDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.2595092
• LogD (pH = 7.4): 2.45121
• Log P: 3.5411503
• 摩尔折射率: 109.67 cm^3
• 极化性: 42.05709 Å^3
• 极化表面积: 22.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.76
• LOG S: -3.1
• 极化表面积: 22.61 Å^2
• 可自由旋转的化学键: 5