2'-acetyl-5-bromo-1-(prop-2-en-1-yl)-1,2,2',3',4',9'-hexahydrospiro[indole-3,1'-pyrido[3,4-b]indole]-2-one

• ChemBase编号: 217881
• 分子式: C23H20BrN3O2
• 平均质量: 450.3278
• 单一同位素质量: 449.0738889
• SMILES: C12(c3c(c4c([nH]3)cccc4)CCN2C(=O)C)C(=O)N(c2c1cc(cc2)Br)CC=C
• Canonical SMILES: C=CCN1c2ccc(cc2C2(C1=O)N(CCc1c2[nH]c2c1cccc2)C(=O)C)Br
• InChI: InChI=1S/C23H20BrN3O2/c1-3-11-26-20-9-8-15(24)13-18(20)23(22(26)29)21-17(10-12-27(23)14(2)28)16-6-4-5-7-19(16)25-21/h3-9,13,25H,1,10-12H2,2H3
• InChIKey: PXZMRPZUEOTKIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2'-acetyl-5-bromo-1-(prop-2-en-1-yl)-1,2,2',3',4',9'-hexahydrospiro[indole-3,1'-pyrido[3,4-b]indole]-2-one
• IUPAC传统名: 2'-acetyl-5-bromo-1-(prop-2-en-1-yl)-4',9'-dihydro-3'H-spiro[indole-3,1'-pyrido[3,4-b]indole]-2-one

登记号

• PubChem SID: 164273791
• PubChem CID: 16407870

理论计算性质

• Acid pKa: 14.88602
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.376964
• LogD (pH = 7.4): 3.376964
• Log P: 3.376964
• 摩尔折射率: 115.8744 cm^3
• 极化性: 45.064655 Å^3
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 2
• 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