(1R,5R)-6-[(2-ethoxyphenyl)methyl]-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 317322
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: N1(C(=O)c2ccncc2)C[C@@H]2N(Cc3c(OCC)cccc3)C[C@H](C1)CC2
• Canonical SMILES: CCOc1ccccc1CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccncc1
• InChI: InChI=1S/C22H27N3O2/c1-2-27-21-6-4-3-5-19(21)15-24-13-17-7-8-20(24)16-25(14-17)22(26)18-9-11-23-12-10-18/h3-6,9-12,17,20H,2,7-8,13-16H2,1H3/t17-,20-/m1/s1
• InChIKey: HIAKXJBMFSHSTH-YLJYHZDGSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-[(2-ethoxyphenyl)methyl]-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-[(2-ethoxyphenyl)methyl]-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-(2-ethoxybenzyl)-3-isonicotinoyl-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): 0.20412631
• LogD (pH = 7.4): 1.9135064
• Log P: 2.3943813
• 摩尔折射率: 106.4688 cm^3
• 极化性: 41.015114 Å^3
• 极化表面积: 45.67 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: 4
• 质子供体: 0
• Log P: 1.81
• LOG S: -3.41
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5