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

• ChemBase编号: 225752
• 分子式: C23H32N2O2
• 平均质量: 368.51238
• 单一同位素质量: 368.24637827
• SMILES: N1(C(=O)c2c(C(C31CCCCC3)C(=O)NCCC)cccc2)C1CCCC1
• Canonical SMILES: CCCNC(=O)C1c2ccccc2C(=O)N(C21CCCCC2)C1CCCC1
• InChI: InChI=1S/C23H32N2O2/c1-2-16-24-21(26)20-18-12-6-7-13-19(18)22(27)25(17-10-4-5-11-17)23(20)14-8-3-9-15-23/h6-7,12-13,17,20H,2-5,8-11,14-16H2,1H3,(H,24,26)
• InChIKey: MWJWKHJHXONNTA-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164281662
• PubChem CID: 71753526

理论计算性质

• Acid pKa: 15.686406
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.063563
• LogD (pH = 7.4): 4.0635834
• Log P: 4.063584
• 摩尔折射率: 107.6338 cm^3
• 极化性: 41.64212 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