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

• ChemBase编号: 224450
• 分子式: C22H32N2O3
• 平均质量: 372.50108
• 单一同位素质量: 372.24129289
• SMILES: C1(C2(N(C(=O)c3c1cccc3)CCOC)CCCCC2)C(=O)NC(CC)C
• Canonical SMILES: COCCN1C(=O)c2ccccc2C(C21CCCCC2)C(=O)NC(CC)C
• InChI: InChI=1S/C22H32N2O3/c1-4-16(2)23-20(25)19-17-10-6-7-11-18(17)21(26)24(14-15-27-3)22(19)12-8-5-9-13-22/h6-7,10-11,16,19H,4-5,8-9,12-15H2,1-3H3,(H,23,25)
• InChIKey: IOVJXNZIFLYSNT-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164280360
• PubChem CID: 51052389

理论计算性质

• Acid pKa: 15.5271635
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0784783
• LogD (pH = 7.4): 3.0784812
• Log P: 3.0784812
• 摩尔折射率: 106.6829 cm^3
• 极化性: 41.222607 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