2-[(1S,5R)-6-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide

• ChemBase编号: 689888
• 分子式: C22H32N4O2
• 平均质量: 384.51508
• 单一同位素质量: 384.25252628
• SMILES: c1([nH]c2c(c1C)cc(cc2)OC)CN1[C@H]2CN(CC(=O)N(C)C)C[C@@H](C1)CC2
• Canonical SMILES: COc1ccc2c(c1)c(C)c([nH]2)CN1C[C@H]2CC[C@@H]1CN(C2)CC(=O)N(C)C
• InChI: InChI=1S/C22H32N4O2/c1-15-19-9-18(28-4)7-8-20(19)23-21(15)13-26-11-16-5-6-17(26)12-25(10-16)14-22(27)24(2)3/h7-9,16-17,23H,5-6,10-14H2,1-4H3/t16-,17+/m0/s1
• InChIKey: YJEIGZLIEUCQGP-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,5R)-6-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide
• IUPAC传统名: 2-[(1S,5R)-6-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide
• 别名: 2-{(1S*,5R*)-6-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]non-3-yl}-N,N-dimethylacetamide

理论计算性质

JChem

• Acid pKa: 17.04248
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3008926
• LogD (pH = 7.4): 0.4477311
• Log P: 1.8247544
• 摩尔折射率: 112.6408 cm^3
• 极化性: 44.725803 Å^3
• 极化表面积: 51.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.73
• LOG S: -3.48
• 极化表面积: 51.81 Å^2
• 可自由旋转的化学键: 5