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

• ChemBase编号: 219641
• 分子式: C22H30N4O4
• 平均质量: 414.498
• 单一同位素质量: 414.22670546
• SMILES: N1(C(=O)N[C@H](C1=O)CCC(=O)NCCC(C)C)CCc1c2c([nH]c1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)c(CCN1C(=O)N[C@H](C1=O)CCC(=O)NCCC(C)C)c[nH]2
• InChI: InChI=1S/C22H30N4O4/c1-14(2)8-10-23-20(27)7-6-19-21(28)26(22(29)25-19)11-9-15-13-24-18-5-4-16(30-3)12-17(15)18/h4-5,12-14,19,24H,6-11H2,1-3H3,(H,23,27)(H,25,29)/t19-/m0/s1
• InChIKey: HYBRQEGZWXRYRV-IBGZPJMESA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164275551
• PubChem CID: 16409533

理论计算性质

• Acid pKa: 11.916777
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.9709449
• LogD (pH = 7.4): 1.9709327
• Log P: 1.9709457
• 摩尔折射率: 113.2855 cm^3
• 极化性: 44.88539 Å^3
• 极化表面积: 103.53 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