(1S)-2'-(butan-2-yl)-N-(1H-indol-5-yl)-1'-oxo-2',4'-dihydro-1'H-spiro[cyclopentane-1,3'-isoquinoline]-4'-carboxamide

• ChemBase编号: 225718
• 分子式: C26H29N3O2
• 平均质量: 415.52736
• 单一同位素质量: 415.22597718
• SMILES: N1(C(=O)c2c(C(C31CCCC3)C(=O)Nc1cc3c([nH]cc3)cc1)cccc2)C(CC)C
• Canonical SMILES: CCC(N1C(=O)c2ccccc2C(C21CCCC2)C(=O)Nc1ccc2c(c1)cc[nH]2)C
• InChI: InChI=1S/C26H29N3O2/c1-3-17(2)29-25(31)21-9-5-4-8-20(21)23(26(29)13-6-7-14-26)24(30)28-19-10-11-22-18(16-19)12-15-27-22/h4-5,8-12,15-17,23,27H,3,6-7,13-14H2,1-2H3,(H,28,30)
• InChIKey: ZESYYKVHASWWGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1S)-2'-(butan-2-yl)-N-(1H-indol-5-yl)-1'-oxo-2',4'-dihydro-1'H-spiro[cyclopentane-1,3'-isoquinoline]-4'-carboxamide
• IUPAC传统名: (1S)-N-(1H-indol-5-yl)-1'-oxo-2'-(sec-butyl)-4'H-spiro[cyclopentane-1,3'-isoquinoline]-4'-carboxamide

登记号

• PubChem SID: 164281628
• PubChem CID: 71753495

理论计算性质

• Acid pKa: 13.517361
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.797208
• LogD (pH = 7.4): 4.7972183
• Log P: 4.797219
• 摩尔折射率: 123.6833 cm^3
• 极化性: 47.968178 Å^3
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 4
• 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