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

• ChemBase编号: 626830
• 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)Cc1ncccc1
• Canonical SMILES: CCOc1ccccc1CN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccn1
• InChI: InChI=1S/C22H29N3O/c1-2-26-22-9-4-3-7-19(22)15-25-14-18-10-11-21(25)17-24(13-18)16-20-8-5-6-12-23-20/h3-9,12,18,21H,2,10-11,13-17H2,1H3/t18-,21+/m0/s1
• InChIKey: GAJNUPBVXMDNFV-GHTZIAJQSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[(2-ethoxyphenyl)methyl]-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-[(2-ethoxyphenyl)methyl]-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(2-ethoxybenzyl)-3-(2-pyridinylmethyl)-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): 0.12516959
• LogD (pH = 7.4): 1.8842356
• Log P: 3.1192577
• 摩尔折射率: 105.6175 cm^3
• 极化性: 41.579124 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