(1S,5R)-6-[(3-ethoxy-4-methoxyphenyl)methyl]-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 572531
• 分子式: C23H31N3O2
• 平均质量: 381.51114
• 单一同位素质量: 381.24162725
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1ncccc1)Cc1cc(c(cc1)OC)OCC
• Canonical SMILES: CCOc1cc(ccc1OC)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccn1
• InChI: InChI=1S/C23H31N3O2/c1-3-28-23-12-18(8-10-22(23)27-2)14-26-15-19-7-9-21(26)17-25(13-19)16-20-6-4-5-11-24-20/h4-6,8,10-12,19,21H,3,7,9,13-17H2,1-2H3/t19-,21+/m0/s1
• InChIKey: DSVXBWGOGAOOAP-PZJWPPBQSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[(3-ethoxy-4-methoxyphenyl)methyl]-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-[(3-ethoxy-4-methoxyphenyl)methyl]-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(3-ethoxy-4-methoxybenzyl)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.22337864
• LogD (pH = 7.4): 2.2032676
• Log P: 2.9615862
• 摩尔折射率: 112.0807 cm^3
• 极化性: 44.07792 Å^3
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.35
• LOG S: -1.68
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 7