2'-ethoxy-4,4-dimethyl-2-methylidene-1,2,4,9-tetrahydrospiro[carbazole-3,3'-indole]

• ChemBase编号: 197465
• 分子式: C24H24N2O
• 平均质量: 356.46016
• 单一同位素质量: 356.1888634
• SMILES: C12(C(c3c([nH]c4c3cccc4)CC1=C)(C)C)C(=Nc1c2cccc1)OCC
• Canonical SMILES: CCOC1=Nc2c(C31C(=C)Cc1c(C3(C)C)c3ccccc3[nH]1)cccc2
• InChI: InChI=1S/C24H24N2O/c1-5-27-22-24(17-11-7-9-13-19(17)26-22)15(2)14-20-21(23(24,3)4)16-10-6-8-12-18(16)25-20/h6-13,25H,2,5,14H2,1,3-4H3
• InChIKey: YLEIUSMPLLXION-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2'-ethoxy-4,4-dimethyl-2-methylidene-1,2,4,9-tetrahydrospiro[carbazole-3,3'-indole]
• IUPAC传统名: 2'-ethoxy-4,4-dimethyl-2-methylidene-1,9-dihydrospiro[carbazole-3,3'-indole]

登记号

• PubChem SID: 164253375
• PubChem CID: 4313231

理论计算性质

• Acid pKa: 15.546753
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 5.38548
• LogD (pH = 7.4): 5.3855057
• Log P: 5.385506
• 摩尔折射率: 111.3181 cm^3
• 极化性: 43.325428 Å^3
• 极化表面积: 37.38 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: false

分子性质

产品相关信息

• 简要说明: Conformers (6:1)
• 分类: Derivatives & analogs of Natural Compounds