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

• ChemBase编号: 225281
• 分子式: C26H32N2O4
• 平均质量: 436.54328
• 单一同位素质量: 436.23620751
• SMILES: N1(C2(C(c3c(C1=O)cccc3)C(=O)NCCc1c(OC)cccc1)CCCC2)CCOC
• Canonical SMILES: COCCN1C(=O)c2ccccc2C(C21CCCC2)C(=O)NCCc1ccccc1OC
• InChI: InChI=1S/C26H32N2O4/c1-31-18-17-28-25(30)21-11-5-4-10-20(21)23(26(28)14-7-8-15-26)24(29)27-16-13-19-9-3-6-12-22(19)32-2/h3-6,9-12,23H,7-8,13-18H2,1-2H3,(H,27,29)
• InChIKey: GUPNURLRRCQHIF-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164281191
• PubChem CID: 56763495

理论计算性质

• Acid pKa: 15.414417
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1934674
• LogD (pH = 7.4): 3.1934702
• Log P: 3.1934702
• 摩尔折射率: 124.2213 cm^3
• 极化性: 47.809322 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 8
• 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