2'-acetyl-1,6'-dimethyl-1,2,2',3',4',9'-hexahydrospiro[indole-3,1'-pyrido[3,4-b]indole]-2-one

• ChemBase编号: 216253
• 分子式: C22H21N3O2
• 平均质量: 359.42104
• 单一同位素质量: 359.16337693
• SMILES: C12(c3c(c4c([nH]3)ccc(c4)C)CCN1C(=O)C)C(=O)N(c1c2cccc1)C
• Canonical SMILES: Cc1ccc2c(c1)c1CCN(C3(c1[nH]2)c1ccccc1N(C3=O)C)C(=O)C
• InChI: InChI=1S/C22H21N3O2/c1-13-8-9-18-16(12-13)15-10-11-25(14(2)26)22(20(15)23-18)17-6-4-5-7-19(17)24(3)21(22)27/h4-9,12,23H,10-11H2,1-3H3
• InChIKey: NJTUYOUQQQEHTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2'-acetyl-1,6'-dimethyl-1,2,2',3',4',9'-hexahydrospiro[indole-3,1'-pyrido[3,4-b]indole]-2-one
• IUPAC传统名: 2'-acetyl-1,6'-dimethyl-4',9'-dihydro-3'H-spiro[indole-3,1'-pyrido[3,4-b]indole]-2-one

登记号

• PubChem SID: 164272163
• PubChem CID: 16406660

理论计算性质

• Acid pKa: 15.147763
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.390383
• LogD (pH = 7.4): 2.390383
• Log P: 2.390383
• 摩尔折射率: 104.1301 cm^3
• 极化性: 40.721344 Å^3
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 0
• 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