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

• ChemBase编号: 225815
• 分子式: C26H30N2O3
• 平均质量: 418.528
• 单一同位素质量: 418.22564283
• SMILES: N1(C(=O)c2c(C(C31CCCCC3)C(=O)NCC1OCCC1)cccc2)c1ccccc1
• Canonical SMILES: O=C(C1c2ccccc2C(=O)N(C21CCCCC2)c1ccccc1)NCC1CCCO1
• InChI: InChI=1S/C26H30N2O3/c29-24(27-18-20-12-9-17-31-20)23-21-13-5-6-14-22(21)25(30)28(19-10-3-1-4-11-19)26(23)15-7-2-8-16-26/h1,3-6,10-11,13-14,20,23H,2,7-9,12,15-18H2,(H,27,29)
• InChIKey: RDNAARQPGSACQE-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164281725
• PubChem CID: 71753585

理论计算性质

• Acid pKa: 15.339097
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9060988
• LogD (pH = 7.4): 3.9060988
• Log P: 3.9060988
• 摩尔折射率: 119.9803 cm^3
• 极化性: 46.585297 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4
• 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