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

• ChemBase编号: 722243
• 分子式: C22H25N3O4
• 平均质量: 395.4516
• 单一同位素质量: 395.1845063
• SMILES: N1(C(=O)c2cnccc2)C[C@@H]2N(C(=O)COc3cc(OC)ccc3)C[C@H](C1)CC2
• Canonical SMILES: COc1cccc(c1)OCC(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cccnc1
• InChI: InChI=1S/C22H25N3O4/c1-28-19-5-2-6-20(10-19)29-15-21(26)25-13-16-7-8-18(25)14-24(12-16)22(27)17-4-3-9-23-11-17/h2-6,9-11,16,18H,7-8,12-15H2,1H3/t16-,18+/m0/s1
• InChIKey: FVWRPFMWBPLSFB-FUHWJXTLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.540453
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0519598
• LogD (pH = 7.4): 1.0568355
• Log P: 1.0568982
• 摩尔折射率: 107.3409 cm^3
• 极化性: 41.39974 Å^3
• 极化表面积: 71.97 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: 5
• 质子供体: 0
• Log P: 0.51
• LOG S: -2.52
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 5