N-(1H-indol-6-yl)-2'-(2-methoxyethyl)-1'-oxo-2',4'-dihydro-1'H-spiro[cyclohexane-1,3'-isoquinoline]-4'-carboxamide

• ChemBase编号: 225538
• 分子式: C26H29N3O3
• 平均质量: 431.52676
• 单一同位素质量: 431.2208918
• SMILES: C1(C2(N(C(=O)c3c1cccc3)CCOC)CCCCC2)C(=O)Nc1cc2[nH]ccc2cc1
• Canonical SMILES: COCCN1C(=O)c2ccccc2C(C21CCCCC2)C(=O)Nc1ccc2c(c1)[nH]cc2
• InChI: InChI=1S/C26H29N3O3/c1-32-16-15-29-25(31)21-8-4-3-7-20(21)23(26(29)12-5-2-6-13-26)24(30)28-19-10-9-18-11-14-27-22(18)17-19/h3-4,7-11,14,17,23,27H,2,5-6,12-13,15-16H2,1H3,(H,28,30)
• InChIKey: MTEMFLZTCJCAJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-indol-6-yl)-2'-(2-methoxyethyl)-1'-oxo-2',4'-dihydro-1'H-spiro[cyclohexane-1,3'-isoquinoline]-4'-carboxamide
• IUPAC传统名: N-(1H-indol-6-yl)-2'-(2-methoxyethyl)-1'-oxo-4'H-spiro[cyclohexane-1,3'-isoquinoline]-4'-carboxamide

登记号

• PubChem SID: 164281448
• PubChem CID: 71753327

理论计算性质

• Acid pKa: 13.372318
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.8989036
• LogD (pH = 7.4): 3.898906
• Log P: 3.8989062
• 摩尔折射率: 125.6364 cm^3
• 极化性: 48.643986 Å^3
• 极化表面积: 74.43 Å^2
• 可自由旋转的化学键: 5
• 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