(1S,5R)-6-[(2-ethoxyphenyl)methyl]-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 684277
• 分子式: C22H29N3O
• 平均质量: 351.48516
• 单一同位素质量: 351.23106256
• SMILES: N1(Cc2c(OCC)cccc2)[C@H]2CN(C[C@@H](C1)CC2)Cc1cnccc1
• Canonical SMILES: CCOc1ccccc1CN1C[C@H]2CC[C@@H]1CN(C2)Cc1cccnc1
• InChI: InChI=1S/C22H29N3O/c1-2-26-22-8-4-3-7-20(22)16-25-15-19-9-10-21(25)17-24(14-19)13-18-6-5-11-23-12-18/h3-8,11-12,19,21H,2,9-10,13-17H2,1H3/t19-,21+/m0/s1
• InChIKey: PJMZQYPKXKRRGJ-PZJWPPBQSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[(2-ethoxyphenyl)methyl]-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-[(2-ethoxyphenyl)methyl]-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(2-ethoxybenzyl)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.52719927
• LogD (pH = 7.4): 1.6561505
• Log P: 3.0377858
• 摩尔折射率: 106.1397 cm^3
• 极化性: 41.57826 Å^3
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.52
• LOG S: -1.61
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 6