(1S,5R)-3-benzyl-6-(2,6-dimethoxypyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 703242
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: N1(C(=O)c2c(nc(cc2)OC)OC)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: COc1nc(OC)ccc1C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccc1
• InChI: InChI=1S/C22H27N3O3/c1-27-20-11-10-19(21(23-20)28-2)22(26)25-14-17-8-9-18(25)15-24(13-17)12-16-6-4-3-5-7-16/h3-7,10-11,17-18H,8-9,12-15H2,1-2H3/t17-,18+/m0/s1
• InChIKey: JUMBOTGEEBWHPK-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-benzyl-6-(2,6-dimethoxypyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-benzyl-6-(2,6-dimethoxypyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-benzyl-6-[(2,6-dimethoxypyridin-3-yl)carbonyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.24556999
• LogD (pH = 7.4): 2.0062068
• Log P: 3.0688171
• 摩尔折射率: 108.8104 cm^3
• 极化性: 41.702763 Å^3
• 极化表面积: 54.9 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: 5
• 质子供体: 0
• Log P: 3.51
• LOG S: -4.98
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 5