N,N-dimethyl-2-[(1S,5R)-7-oxo-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide

• ChemBase编号: 609105
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)c3cnccc3)C[C@H]1CC2)CC(=O)N(C)C
• Canonical SMILES: CN(C(=O)CN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1cccnc1)C
• InChI: InChI=1S/C17H22N4O3/c1-19(2)15(22)11-21-14-6-5-13(17(21)24)9-20(10-14)16(23)12-4-3-7-18-8-12/h3-4,7-8,13-14H,5-6,9-11H2,1-2H3/t13-,14+/m0/s1
• InChIKey: QPHGIMRVUOYDDB-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-[(1S,5R)-7-oxo-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide
• IUPAC传统名: N,N-dimethyl-2-[(1S,5R)-7-oxo-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide
• 别名: N,N-dimethyl-2-[(1S*,5R*)-7-oxo-3-(3-pyridinylcarbonyl)-3,6-diazabicyclo[3.2.2]non-6-yl]acetamide

理论计算性质

JChem

• Acid pKa: 19.532808
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0753083
• LogD (pH = 7.4): -1.0704342
• Log P: -1.0703716
• 摩尔折射率: 88.0178 cm^3
• 极化性: 33.53632 Å^3
• 极化表面积: 73.82 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: 4
• 质子供体: 0
• Log P: -1.67
• LOG S: -1.49
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 3