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

• ChemBase编号: 225314
• 分子式: C22H32N2O2
• 平均质量: 356.50168
• 单一同位素质量: 356.24637827
• SMILES: N1(C2(C(C(=O)NC(C)C)c3c(C1=O)cccc3)CCCCC2)CC(C)C
• Canonical SMILES: CC(NC(=O)C1c2ccccc2C(=O)N(C21CCCCC2)CC(C)C)C
• InChI: InChI=1S/C22H32N2O2/c1-15(2)14-24-21(26)18-11-7-6-10-17(18)19(20(25)23-16(3)4)22(24)12-8-5-9-13-22/h6-7,10-11,15-16,19H,5,8-9,12-14H2,1-4H3,(H,23,25)
• InChIKey: NRXMVVMJVIIWPB-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164281224
• PubChem CID: 56763528

理论计算性质

• Acid pKa: 15.637234
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.8472242
• LogD (pH = 7.4): 3.8472373
• Log P: 3.8472376
• 摩尔折射率: 104.8596 cm^3
• 极化性: 40.529716 Å^3
• 极化表面积: 49.41 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