2-[(1S,5R)-3-(1H-indole-6-carbonyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide

• ChemBase编号: 313452
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)c3cc4[nH]ccc4cc3)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)c1ccc2c(c1)[nH]cc2)C
• InChI: InChI=1S/C20H24N4O3/c1-22(2)18(25)12-24-16-6-5-15(20(24)27)10-23(11-16)19(26)14-4-3-13-7-8-21-17(13)9-14/h3-4,7-9,15-16,21H,5-6,10-12H2,1-2H3/t15-,16+/m0/s1
• InChIKey: RLDXHSNVRDRBII-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,5R)-3-(1H-indole-6-carbonyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
• IUPAC传统名: 2-[(1S,5R)-3-(1H-indole-6-carbonyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
• 别名: 2-[(1S*,5R*)-3-(1H-indol-6-ylcarbonyl)-7-oxo-3,6-diazabicyclo[3.2.2]non-6-yl]-N,N-dimethylacetamide

理论计算性质

JChem

• Acid pKa: 15.055336
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.24606262
• LogD (pH = 7.4): 0.2460628
• Log P: 0.24606282
• 摩尔折射率: 101.2612 cm^3
• 极化性: 39.58542 Å^3
• 极化表面积: 76.72 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: 3
• 质子供体: 1
• Log P: -0.58
• LOG S: -2.7
• 极化表面积: 76.72 Å^2
• 可自由旋转的化学键: 3