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

• ChemBase编号: 224456
• 分子式: C23H32N2O4
• 平均质量: 400.51118
• 单一同位素质量: 400.23620751
• SMILES: N1(C2(C(c3c(C1=O)cccc3)C(=O)NCC1OCCC1)CCCCC2)CCOC
• Canonical SMILES: COCCN1C(=O)c2ccccc2C(C21CCCCC2)C(=O)NCC1CCCO1
• InChI: InChI=1S/C23H32N2O4/c1-28-15-13-25-22(27)19-10-4-3-9-18(19)20(23(25)11-5-2-6-12-23)21(26)24-16-17-8-7-14-29-17/h3-4,9-10,17,20H,2,5-8,11-16H2,1H3,(H,24,26)
• InChIKey: ZZQHTMSZVCPXIA-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164280366
• PubChem CID: 51052393

理论计算性质

• Acid pKa: 15.406249
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.201162
• LogD (pH = 7.4): 2.201165
• Log P: 2.201165
• 摩尔折射率: 111.2462 cm^3
• 极化性: 43.041008 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 6
• 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