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

• ChemBase编号: 578897
• 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)c3[nH]c4c(c3)cccc4)C[C@H]1CC2)CC(=O)N(C)C
• Canonical SMILES: O=C(N(C)C)CN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C20H24N4O3/c1-22(2)18(25)12-24-15-8-7-14(19(24)26)10-23(11-15)20(27)17-9-13-5-3-4-6-16(13)21-17/h3-6,9,14-15,21H,7-8,10-12H2,1-2H3/t14-,15+/m0/s1
• InChIKey: HFJCJZUSOUKHCD-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.326938
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.16606377
• LogD (pH = 7.4): 0.16605942
• Log P: 0.16606393
• 摩尔折射率: 101.1387 cm^3
• 极化性: 39.590096 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: -0.95
• LOG S: -2.38
• 极化表面积: 76.72 Å^2
• 可自由旋转的化学键: 3