methyl (1S,5R)-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate

• ChemBase编号: 404407
• 分子式: C15H19N3O3
• 平均质量: 289.32966
• 单一同位素质量: 289.14264148
• SMILES: N1(C(=O)c2cnccc2)C[C@@H]2N(C(=O)OC)C[C@H](C1)CC2
• Canonical SMILES: COC(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cccnc1
• InChI: InChI=1S/C15H19N3O3/c1-21-15(20)18-9-11-4-5-13(18)10-17(8-11)14(19)12-3-2-6-16-7-12/h2-3,6-7,11,13H,4-5,8-10H2,1H3/t11-,13+/m0/s1
• InChIKey: JMAQJQBYOFFPIH-WCQYABFASA-N

名称和登记号

名称

• IUPAC标准名: methyl (1S,5R)-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate
• IUPAC传统名: methyl (1S,5R)-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate
• 别名: methyl (1S*,5R*)-3-(3-pyridinylcarbonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.31201857
• LogD (pH = 7.4): 0.3168944
• Log P: 0.31695703
• 摩尔折射率: 76.5392 cm^3
• 极化性: 29.329773 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.53
• LOG S: -2.17
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 2