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

• ChemBase编号: 363964
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: N1(C(=O)CCOc2ccccc2)[C@H]2CN(C[C@@H](C1)CC2)Cc1ncccc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccn1)CCOc1ccccc1
• InChI: InChI=1S/C22H27N3O2/c26-22(11-13-27-21-7-2-1-3-8-21)25-15-18-9-10-20(25)17-24(14-18)16-19-6-4-5-12-23-19/h1-8,12,18,20H,9-11,13-17H2/t18-,20+/m0/s1
• InChIKey: AIZDSYQWYPIDAK-AZUAARDMSA-N

名称和登记号

名称

• IUPAC标准名: 3-phenoxy-1-[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• IUPAC传统名: 3-phenoxy-1-[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• 别名: (1S*,5R*)-6-(3-phenoxypropanoyl)-3-(2-pyridinylmethyl)-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): 0.5152796
• LogD (pH = 7.4): 1.9796898
• Log P: 2.1764584
• 摩尔折射率: 104.7258 cm^3
• 极化性: 41.235893 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6
• 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: -2.56
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6