(1S,5R)-6-(3-ethoxybenzoyl)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 581980
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: N1(C(=O)c2cc(OCC)ccc2)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccncc1
• Canonical SMILES: CCOc1cccc(c1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccncc1
• InChI: InChI=1S/C22H27N3O2/c1-2-27-21-5-3-4-19(12-21)22(26)25-15-18-6-7-20(25)16-24(14-18)13-17-8-10-23-11-9-17/h3-5,8-12,18,20H,2,6-7,13-16H2,1H3/t18-,20+/m0/s1
• InChIKey: XBILINWSPUOSMX-AZUAARDMSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(3-ethoxybenzoyl)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(3-ethoxybenzoyl)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(3-ethoxybenzoyl)-3-(4-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): 0.070329666
• LogD (pH = 7.4): 1.8128132
• Log P: 2.3943813
• 摩尔折射率: 106.4688 cm^3
• 极化性: 41.012817 Å^3
• 极化表面积: 45.67 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: 4
• 质子供体: 0
• Log P: 2.23
• LOG S: -2.47
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5