2-(4-ethoxyphenyl)-1-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one

• ChemBase编号: 454603
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: N1(C(=O)Cc2ccc(cc2)OCC)C[C@@H]2N(C[C@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)Cc1ccc(cc1)OCC
• InChI: InChI=1S/C20H30N2O3/c1-3-25-19-8-5-16(6-9-19)12-20(23)22-14-17-4-7-18(15-22)21(13-17)10-11-24-2/h5-6,8-9,17-18H,3-4,7,10-15H2,1-2H3/t17-,18-/m1/s1
• InChIKey: UVUWQBWAQVUQFX-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-ethoxyphenyl)-1-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one
• IUPAC传统名: 2-(4-ethoxyphenyl)-1-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
• 别名: (1R*,5R*)-3-[(4-ethoxyphenyl)acetyl]-6-(2-methoxyethyl)-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): -1.0237528
• LogD (pH = 7.4): 0.7333903
• Log P: 1.8207705
• 摩尔折射率: 99.108 cm^3
• 极化性: 38.75222 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.33
• LOG S: -3.72
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 7