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

• ChemBase编号: 758675
• 分子式: C22H27N3O
• 平均质量: 349.46928
• 单一同位素质量: 349.2154125
• SMILES: N1(C(=O)c2cc(c(cc2)C)C)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccncc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccncc1)c1ccc(c(c1)C)C
• InChI: InChI=1S/C22H27N3O/c1-16-3-5-20(11-17(16)2)22(26)25-14-19-4-6-21(25)15-24(13-19)12-18-7-9-23-10-8-18/h3,5,7-11,19,21H,4,6,12-15H2,1-2H3/t19-,21+/m0/s1
• InChIKey: ADKAXZNGNFMFQF-PZJWPPBQSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(3,4-dimethylbenzoyl)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(3,4-dimethylbenzoyl)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(3,4-dimethylbenzoyl)-3-(4-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.6605076
• LogD (pH = 7.4): 2.4342306
• Log P: 3.2220874
• 摩尔折射率: 105.3394 cm^3
• 极化性: 40.192196 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.06
• LOG S: -2.21
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3