ethyl 4-{3-[(4S)-1-[2-(1H-indol-3-yl)ethyl]-2,5-dioxoimidazolidin-4-yl]propanoyl}piperazine-1-carboxylate

• ChemBase编号: 218580
• 分子式: C23H29N5O5
• 平均质量: 455.50686
• 单一同位素质量: 455.21686905
• SMILES: N1(C(=O)N[C@H](C1=O)CCC(=O)N1CCN(C(=O)OCC)CC1)CCc1c[nH]c2c1cccc2
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)CC[C@@H]1NC(=O)N(C1=O)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C23H29N5O5/c1-2-33-23(32)27-13-11-26(12-14-27)20(29)8-7-19-21(30)28(22(31)25-19)10-9-16-15-24-18-6-4-3-5-17(16)18/h3-6,15,19,24H,2,7-14H2,1H3,(H,25,31)/t19-/m0/s1
• InChIKey: IMPXPQDQEYOCSX-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{3-[(4S)-1-[2-(1H-indol-3-yl)ethyl]-2,5-dioxoimidazolidin-4-yl]propanoyl}piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-{3-[(4S)-1-[2-(1H-indol-3-yl)ethyl]-2,5-dioxoimidazolidin-4-yl]propanoyl}piperazine-1-carboxylate

登记号

• PubChem SID: 164274490
• PubChem CID: 16408535

理论计算性质

• Acid pKa: 11.848253
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7914872
• LogD (pH = 7.4): 0.7914727
• Log P: 0.791488
• 摩尔折射率: 119.9903 cm^3
• 极化性: 47.258118 Å^3
• 极化表面积: 115.05 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