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

• ChemBase编号: 487872
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: N1([C@H]2CN(c3nccnc3)C[C@@H](C1)CC2)C(=O)COc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)OCC(=O)N1C[C@H]2CC[C@@H]1CN(C2)c1cnccn1
• InChI: InChI=1S/C20H24N4O3/c1-26-17-3-2-4-18(9-17)27-14-20(25)24-12-15-5-6-16(24)13-23(11-15)19-10-21-7-8-22-19/h2-4,7-10,15-16H,5-6,11-14H2,1H3/t15-,16+/m0/s1
• InChIKey: QRLPADYYWFKXJE-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.54046
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.2436255
• LogD (pH = 7.4): 1.2437334
• Log P: 1.2437347
• 摩尔折射率: 101.0543 cm^3
• 极化性: 38.806145 Å^3
• 极化表面积: 67.79 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: 1.45
• LOG S: -3.12
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 5