2-(2-hydroxyphenoxy)-1-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one

• ChemBase编号: 589942
• 分子式: C20H28N2O4
• 平均质量: 360.44732
• 单一同位素质量: 360.20490739
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)C1CCOCC1)C(=O)COc1c(O)cccc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C1CCOCC1)COc1ccccc1O
• InChI: InChI=1S/C20H28N2O4/c23-18-3-1-2-4-19(18)26-14-20(24)22-12-15-5-6-17(22)13-21(11-15)16-7-9-25-10-8-16/h1-4,15-17,23H,5-14H2/t15-,17+/m0/s1
• InChIKey: LZDZSEMBABCSDQ-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-hydroxyphenoxy)-1-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one
• IUPAC传统名: 2-(2-hydroxyphenoxy)-1-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• 别名: 2-{2-oxo-2-[(1S*,5R*)-3-(tetrahydro-2H-pyran-4-yl)-3,6-diazabicyclo[3.2.2]non-6-yl]ethoxy}phenol

理论计算性质

JChem

• Acid pKa: 9.998827
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2740772
• LogD (pH = 7.4): -0.7768025
• Log P: 0.61330897
• 摩尔折射率: 98.5493 cm^3
• 极化性: 38.645832 Å^3
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.67
• LOG S: -4.11
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 4