10'-ethoxy-5',5',7'-trimethyl-2,3,4,9-tetrahydro-4'-azaspiro[pyrido[3,4-b]indole-1,2'-tricyclo[6.3.1.04,12]dodecane]-1'(12'),6',8',10'-tetraen-3'-one

• ChemBase编号: 208124
• 分子式: C26H27N3O2
• 平均质量: 413.51148
• 单一同位素质量: 413.21032712
• SMILES: C12(c3[nH]c4c(c3CCN2)cccc4)C(=O)N2c3c1cc(cc3C(=CC2(C)C)C)OCC
• Canonical SMILES: CCOc1cc2C(=CC(N3c2c(c1)C1(NCCc2c1[nH]c1c2cccc1)C3=O)(C)C)C
• InChI: InChI=1S/C26H27N3O2/c1-5-31-16-12-19-15(2)14-25(3,4)29-22(19)20(13-16)26(24(29)30)23-18(10-11-27-26)17-8-6-7-9-21(17)28-23/h6-9,12-14,27-28H,5,10-11H2,1-4H3
• InChIKey: ZFDRCLHVJQNMFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 10'-ethoxy-5',5',7'-trimethyl-2,3,4,9-tetrahydro-4'-azaspiro[pyrido[3,4-b]indole-1,2'-tricyclo[6.3.1.0^4,^1^2]dodecane]-1'(12'),6',8',10'-tetraen-3'-one
• IUPAC传统名: 10'-ethoxy-5',5',7'-trimethyl-2,3,4,9-tetrahydro-4'-azaspiro[pyrido[3,4-b]indole-1,2'-tricyclo[6.3.1.0^4,^1^2]dodecane]-1'(12'),6',8',10'-tetraen-3'-one

登记号

• PubChem SID: 164264034
• PubChem CID: 2967228

理论计算性质

• Acid pKa: 16.004822
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8498693
• LogD (pH = 7.4): 3.7798986
• Log P: 3.8238454
• 摩尔折射率: 122.947 cm^3
• 极化性: 48.211506 Å^3
• 极化表面积: 57.36 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