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

• ChemBase编号: 219236
• 分子式: C25H28N4O6
• 平均质量: 480.51302
• 单一同位素质量: 480.20088464
• SMILES: N1(C(=O)N[C@H](C1=O)CCC(=O)Nc1cc(c(c(c1)OC)OC)OC)CCc1c[nH]c2c1cccc2
• Canonical SMILES: COc1cc(NC(=O)CC[C@@H]2NC(=O)N(C2=O)CCc2c[nH]c3c2cccc3)cc(c1OC)OC
• InChI: InChI=1S/C25H28N4O6/c1-33-20-12-16(13-21(34-2)23(20)35-3)27-22(30)9-8-19-24(31)29(25(32)28-19)11-10-15-14-26-18-7-5-4-6-17(15)18/h4-7,12-14,19,26H,8-11H2,1-3H3,(H,27,30)(H,28,32)/t19-/m0/s1
• InChIKey: BIXCAKTWYQFXEA-IBGZPJMESA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164275146
• PubChem CID: 16409150

理论计算性质

• Acid pKa: 11.349547
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 2.062253
• LogD (pH = 7.4): 2.0622053
• Log P: 2.0622535
• 摩尔折射率: 129.3481 cm^3
• 极化性: 50.317253 Å^3
• 极化表面积: 121.99 Å^2
• 可自由旋转的化学键: 10
• 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