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

• ChemBase编号: 225239
• 分子式: C21H30N2O2
• 平均质量: 342.4751
• 单一同位素质量: 342.23072821
• SMILES: N1(C2(C(C(=O)NC(C)C)c3c(C1=O)cccc3)CCCC2)CC(C)C
• Canonical SMILES: CC(NC(=O)C1c2ccccc2C(=O)N(C21CCCC2)CC(C)C)C
• InChI: InChI=1S/C21H30N2O2/c1-14(2)13-23-20(25)17-10-6-5-9-16(17)18(19(24)22-15(3)4)21(23)11-7-8-12-21/h5-6,9-10,14-15,18H,7-8,11-13H2,1-4H3,(H,22,24)
• InChIKey: PCMWOVRQCAADPZ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164281149
• PubChem CID: 56723779

理论计算性质

• Acid pKa: 15.599517
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.4026556
• LogD (pH = 7.4): 3.4026687
• Log P: 3.402669
• 摩尔折射率: 100.2586 cm^3
• 极化性: 38.687252 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