2-ethoxy-1-[(1S,5R)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one

• ChemBase编号: 501835
• 分子式: C17H23N3O3
• 平均质量: 317.38282
• 单一同位素质量: 317.17394161
• SMILES: N1(C(=O)c2ccncc2)C[C@@H]2N(C(=O)COCC)C[C@H](C1)CC2
• Canonical SMILES: CCOCC(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccncc1
• InChI: InChI=1S/C17H23N3O3/c1-2-23-12-16(21)20-10-13-3-4-15(20)11-19(9-13)17(22)14-5-7-18-8-6-14/h5-8,13,15H,2-4,9-12H2,1H3/t13-,15+/m0/s1
• InChIKey: BZGKYXIQTTWORD-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethoxy-1-[(1S,5R)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one
• IUPAC传统名: 2-ethoxy-1-[(1S,5R)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• 别名: (1S*,5R*)-6-(ethoxyacetyl)-3-isonicotinoyl-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 19.777868
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.122497536
• LogD (pH = 7.4): -0.11968373
• Log P: -0.119647704
• 摩尔折射率: 86.1176 cm^3
• 极化性: 32.995068 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.35
• LOG S: -2.53
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 4