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

• ChemBase编号: 561975
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)c3cc4c(cc3)CCC4)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)CCC2)C
• InChI: InChI=1S/C21H27N3O3/c1-22(2)19(25)13-24-18-9-8-17(21(24)27)11-23(12-18)20(26)16-7-6-14-4-3-5-15(14)10-16/h6-7,10,17-18H,3-5,8-9,11-13H2,1-2H3/t17-,18+/m0/s1
• InChIKey: JKANIKVQZARTHW-ZWKOTPCHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.532808
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1549861
• LogD (pH = 7.4): 1.1549864
• Log P: 1.1549864
• 摩尔折射率: 103.0559 cm^3
• 极化性: 39.03727 Å^3
• 极化表面积: 60.93 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: 0
• Log P: 0.62
• LOG S: -2.42
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 3