N-benzyl-3-[(4S)-1-[2-(1H-indol-3-yl)ethyl]-2,5-dioxoimidazolidin-4-yl]propanamide

• ChemBase编号: 217835
• 分子式: C23H24N4O3
• 平均质量: 404.46166
• 单一同位素质量: 404.18484065
• SMILES: N1(C(=O)N[C@H](C1=O)CCC(=O)NCc1ccccc1)CCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(CC[C@@H]1NC(=O)N(C1=O)CCc1c[nH]c2c1cccc2)NCc1ccccc1
• InChI: InChI=1S/C23H24N4O3/c28-21(25-14-16-6-2-1-3-7-16)11-10-20-22(29)27(23(30)26-20)13-12-17-15-24-19-9-5-4-8-18(17)19/h1-9,15,20,24H,10-14H2,(H,25,28)(H,26,30)/t20-/m0/s1
• InChIKey: DMRZDFHAKKDODL-FQEVSTJZSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-3-[(4S)-1-[2-(1H-indol-3-yl)ethyl]-2,5-dioxoimidazolidin-4-yl]propanamide
• IUPAC传统名: N-benzyl-3-[(4S)-1-[2-(1H-indol-3-yl)ethyl]-2,5-dioxoimidazolidin-4-yl]propanamide

登记号

• PubChem SID: 164273745
• PubChem CID: 16407826

理论计算性质

• Acid pKa: 12.037585
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.2421718
• LogD (pH = 7.4): 2.2421622
• Log P: 2.242172
• 摩尔折射率: 113.0127 cm^3
• 极化性: 44.589508 Å^3
• 极化表面积: 94.3 Å^2
• 可自由旋转的化学键: 8
• 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