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

• ChemBase编号: 225801
• 分子式: C24H28N2O2
• 平均质量: 376.49132
• 单一同位素质量: 376.21507815
• SMILES: N1(C2(C(C(=O)NC(C)C)c3c(C1=O)cccc3)CCCC2)Cc1ccccc1
• Canonical SMILES: CC(NC(=O)C1c2ccccc2C(=O)N(C21CCCC2)Cc1ccccc1)C
• InChI: InChI=1S/C24H28N2O2/c1-17(2)25-22(27)21-19-12-6-7-13-20(19)23(28)26(24(21)14-8-9-15-24)16-18-10-4-3-5-11-18/h3-7,10-13,17,21H,8-9,14-16H2,1-2H3,(H,25,27)
• InChIKey: NECQPVOXHFGGKI-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164281711
• PubChem CID: 71753572

理论计算性质

• Acid pKa: 15.505474
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.8828368
• LogD (pH = 7.4): 3.8828387
• Log P: 3.882839
• 摩尔折射率: 111.127 cm^3
• 极化性: 42.76039 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