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

• ChemBase编号: 636899
• 分子式: C18H27N3O3
• 平均质量: 333.42528
• 单一同位素质量: 333.20524174
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1ccncc1)C(=O)COCCOC
• Canonical SMILES: COCCOCC(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccncc1
• InChI: InChI=1S/C18H27N3O3/c1-23-8-9-24-14-18(22)21-12-16-2-3-17(21)13-20(11-16)10-15-4-6-19-7-5-15/h4-7,16-17H,2-3,8-14H2,1H3/t16-,17+/m0/s1
• InChIKey: LXONVFWMVLTWLT-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methoxyethoxy)-1-[(1S,5R)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one
• IUPAC传统名: 2-(2-methoxyethoxy)-1-[(1S,5R)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• 别名: (1S*,5R*)-6-[(2-methoxyethoxy)acetyl]-3-(4-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 19.77349
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.4287539
• LogD (pH = 7.4): -0.6558313
• Log P: 0.119973175
• 摩尔折射率: 92.0834 cm^3
• 极化性: 36.03628 Å^3
• 极化表面积: 54.9 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: 5
• 质子供体: 0
• Log P: 0.2
• LOG S: -1.81
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 7