(1S,5R)-3-(5-bromo-3-hydroxy-2-oxo-2,3-dihydro-1H-indol-3-yl)-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-one

• ChemBase编号: 181605
• 分子式: C17H20BrN3O3
• 平均质量: 394.263
• 单一同位素质量: 393.06880352
• SMILES: C1(c2c(NC1=O)ccc(c2)Br)(N1C[C@@]2(C(=O)[C@](C1)(CNC2)C)C)O
• Canonical SMILES: O=C1Nc2c(C1(O)N1C[C@]3(C)CNC[C@](C1)(C3=O)C)cc(cc2)Br
• InChI: InChI=1S/C17H20BrN3O3/c1-15-6-19-7-16(2,13(15)22)9-21(8-15)17(24)11-5-10(18)3-4-12(11)20-14(17)23/h3-5,19,24H,6-9H2,1-2H3,(H,20,23)/t15-,16+,17?
• InChIKey: WQKHMRDEDLDTLX-SJPCQFCGSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(5-bromo-3-hydroxy-2-oxo-2,3-dihydro-1H-indol-3-yl)-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-one
• IUPAC传统名: (1S,5R)-3-(5-bromo-3-hydroxy-2-oxo-1H-indol-3-yl)-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-one

登记号

• PubChem SID: 164237515
• PubChem CID: 16395244

理论计算性质

• Acid pKa: 10.410933
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.94344604
• LogD (pH = 7.4): -0.06633022
• Log P: 1.8794109
• 摩尔折射率: 94.1617 cm^3
• 极化性: 36.174244 Å^3
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds