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

• ChemBase编号: 225833
• 分子式: C24H34N2O3
• 平均质量: 398.53836
• 单一同位素质量: 398.25694296
• SMILES: C1(C2(N(C(=O)c3c1cccc3)CCOC)CCCCC2)C(=O)NC1CCCCC1
• Canonical SMILES: COCCN1C(=O)c2ccccc2C(C21CCCCC2)C(=O)NC1CCCCC1
• InChI: InChI=1S/C24H34N2O3/c1-29-17-16-26-23(28)20-13-7-6-12-19(20)21(24(26)14-8-3-9-15-24)22(27)25-18-10-4-2-5-11-18/h6-7,12-13,18,21H,2-5,8-11,14-17H2,1H3,(H,25,27)
• InChIKey: FOFZNQVLBOHPOK-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164281743
• PubChem CID: 71753602

理论计算性质

• Acid pKa: 15.508239
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5818434
• LogD (pH = 7.4): 3.5818465
• Log P: 3.5818465
• 摩尔折射率: 114.0057 cm^3
• 极化性: 44.17688 Å^3
• 极化表面积: 58.64 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