2-(5-bromo-2-oxo-2,3-dihydro-1H-indol-3-yl)-5,7-dimethyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one

• ChemBase编号: 209813
• 分子式: C18H20BrN3O2
• 平均质量: 390.2743
• 单一同位素质量: 389.0738889
• SMILES: C1(C(=O)Nc2c1cc(cc2)Br)C1N2CC3(C(=O)C(C2)(CN1C3)C)C
• Canonical SMILES: O=C1Nc2c(C1C1N3CC4(CN1CC(C3)(C4=O)C)C)cc(cc2)Br
• InChI: InChI=1S/C18H20BrN3O2/c1-17-6-21-8-18(2,16(17)24)9-22(7-17)15(21)13-11-5-10(19)3-4-12(11)20-14(13)23/h3-5,13,15H,6-9H2,1-2H3,(H,20,23)
• InChIKey: RTWQHWDQJUTUPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-bromo-2-oxo-2,3-dihydro-1H-indol-3-yl)-5,7-dimethyl-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-one
• IUPAC传统名: 2-(5-bromo-2-oxo-1,3-dihydroindol-3-yl)-5,7-dimethyl-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-one

登记号

• PubChem SID: 164265723
• PubChem CID: 4835891

理论计算性质

• Acid pKa: 12.399566
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7308438
• LogD (pH = 7.4): 2.8117242
• Log P: 2.8128633
• 摩尔折射率: 95.6936 cm^3
• 极化性: 36.6173 Å^3
• 极化表面积: 52.65 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: Rare Derivatives of Natural Compounds