2-(3-methoxyphenoxy)-1-[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one

• ChemBase编号: 616200
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: N1(C(=O)COc2cc(OC)ccc2)[C@H]2CN(C[C@@H](C1)CC2)Cc1ncccc1
• Canonical SMILES: COc1cccc(c1)OCC(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccn1
• InChI: InChI=1S/C22H27N3O3/c1-27-20-6-4-7-21(11-20)28-16-22(26)25-13-17-8-9-19(25)15-24(12-17)14-18-5-2-3-10-23-18/h2-7,10-11,17,19H,8-9,12-16H2,1H3/t17-,19+/m0/s1
• InChIKey: PGTKOTVLBHFANV-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methoxyphenoxy)-1-[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one
• IUPAC传统名: 2-(3-methoxyphenoxy)-1-[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• 别名: (1S*,5R*)-6-[(3-methoxyphenoxy)acetyl]-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 16.5406
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.23641872
• LogD (pH = 7.4): 1.6250713
• Log P: 1.7817744
• 摩尔折射率: 106.4896 cm^3
• 极化性: 41.908405 Å^3
• 极化表面积: 54.9 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: 5
• 质子供体: 0
• Log P: 1.56
• LOG S: -2.01
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 6