5',5',7',10'-tetramethyl-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: 210057
• 分子式: C25H25N3O
• 平均质量: 383.4855
• 单一同位素质量: 383.19976244
• SMILES: C12(c3[nH]c4c(c3CCN2)cccc4)C(=O)N2c3c1cc(cc3C(=CC2(C)C)C)C
• Canonical SMILES: Cc1cc2C(=CC(N3c2c(c1)C1(NCCc2c1[nH]c1c2cccc1)C3=O)(C)C)C
• InChI: InChI=1S/C25H25N3O/c1-14-11-18-15(2)13-24(3,4)28-21(18)19(12-14)25(23(28)29)22-17(9-10-26-25)16-7-5-6-8-20(16)27-22/h5-8,11-13,26-27H,9-10H2,1-4H3
• InChIKey: OKOIDMXEIXEHAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5',5',7',10'-tetramethyl-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: 5',5',7',10'-tetramethyl-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: 164265967
• PubChem CID: 2967293

理论计算性质

• Acid pKa: 16.00485
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.005434
• LogD (pH = 7.4): 4.073887
• Log P: 4.13813
• 摩尔折射率: 116.7764 cm^3
• 极化性: 45.64595 Å^3
• 极化表面积: 48.13 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