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

• ChemBase编号: 564709
• 分子式: C17H23N3O4
• 平均质量: 333.38222
• 单一同位素质量: 333.16885623
• SMILES: N1(C(=O)c2cnccc2)C[C@@H]2N(C(=O)OCCOC)C[C@H](C1)CC2
• Canonical SMILES: COCCOC(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cccnc1
• InChI: InChI=1S/C17H23N3O4/c1-23-7-8-24-17(22)20-11-13-4-5-15(20)12-19(10-13)16(21)14-3-2-6-18-9-14/h2-3,6,9,13,15H,4-5,7-8,10-12H2,1H3/t13-,15+/m0/s1
• InChIKey: SQCSFIHQCHMKOP-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxyethyl (1S,5R)-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate
• IUPAC传统名: 2-methoxyethyl (1S,5R)-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate
• 别名: 2-methoxyethyl (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: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.26504305
• LogD (pH = 7.4): 0.26991892
• Log P: 0.2699815
• 摩尔折射率: 87.5827 cm^3
• 极化性: 33.721237 Å^3
• 极化表面积: 71.97 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: -0.52
• LOG S: -2.5
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 5