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

• ChemBase编号: 225743
• 分子式: C25H27N3O3
• 平均质量: 417.50018
• 单一同位素质量: 417.20524174
• SMILES: C1(C2(N(C(=O)c3c1cccc3)CCOC)CCCC2)C(=O)Nc1cc2c([nH]cc2)cc1
• Canonical SMILES: COCCN1C(=O)c2ccccc2C(C21CCCC2)C(=O)Nc1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C25H27N3O3/c1-31-15-14-28-24(30)20-7-3-2-6-19(20)22(25(28)11-4-5-12-25)23(29)27-18-8-9-21-17(16-18)10-13-26-21/h2-3,6-10,13,16,22,26H,4-5,11-12,14-15H2,1H3,(H,27,29)
• InChIKey: VVFROPKWDBVHFB-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164281653
• PubChem CID: 71753517

理论计算性质

• Acid pKa: 13.517367
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.454335
• LogD (pH = 7.4): 3.4543374
• Log P: 3.4543376
• 摩尔折射率: 121.0354 cm^3
• 极化性: 46.80028 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