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

• ChemBase编号: 224445
• 分子式: C21H30N2O3
• 平均质量: 358.4745
• 单一同位素质量: 358.22564283
• SMILES: N1(C2(C(c3c(C1=O)cccc3)C(=O)NCCC)CCCCC2)CCOC
• Canonical SMILES: COCCN1C(=O)c2ccccc2C(C21CCCCC2)C(=O)NCCC
• InChI: InChI=1S/C21H30N2O3/c1-3-13-22-19(24)18-16-9-5-6-10-17(16)20(25)23(14-15-26-2)21(18)11-7-4-8-12-21/h5-6,9-10,18H,3-4,7-8,11-15H2,1-2H3,(H,22,24)
• InChIKey: WWACWSUFDYYYAH-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164280355
• PubChem CID: 51052386

理论计算性质

• Acid pKa: 15.597793
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6619034
• LogD (pH = 7.4): 2.6619062
• Log P: 2.6619062
• 摩尔折射率: 102.2641 cm^3
• 极化性: 39.382454 Å^3
• 极化表面积: 58.64 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