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

• ChemBase编号: 225803
• 分子式: C22H32N2O2
• 平均质量: 356.50168
• 单一同位素质量: 356.24637827
• SMILES: N1(C2(C(c3c(C1=O)cccc3)C(=O)NCCC)CCCCC2)CC(C)C
• Canonical SMILES: CCCNC(=O)C1c2ccccc2C(=O)N(C21CCCCC2)CC(C)C
• InChI: InChI=1S/C22H32N2O2/c1-4-14-23-20(25)19-17-10-6-7-11-18(17)21(26)24(15-16(2)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: GRCDZGPHYVVVEF-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164281713
• PubChem CID: 71753574

理论计算性质

• Acid pKa: 15.737523
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.9531715
• LogD (pH = 7.4): 3.9531848
• Log P: 3.9531848
• 摩尔折射率: 104.9648 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: 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