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

• ChemBase编号: 219766
• 分子式: C26H30N4O3
• 平均质量: 446.5414
• 单一同位素质量: 446.23179084
• SMILES: N1(C(=O)N[C@H](C1=O)CCC(=O)NC(CCc1ccccc1)C)CCc1c[nH]c2c1cccc2
• Canonical SMILES: CC(NC(=O)CC[C@@H]1NC(=O)N(C1=O)CCc1c[nH]c2c1cccc2)CCc1ccccc1
• InChI: InChI=1S/C26H30N4O3/c1-18(11-12-19-7-3-2-4-8-19)28-24(31)14-13-23-25(32)30(26(33)29-23)16-15-20-17-27-22-10-6-5-9-21(20)22/h2-10,17-18,23,27H,11-16H2,1H3,(H,28,31)(H,29,33)/t18?,23-/m0/s1
• InChIKey: QNSNYWIKUKERGB-IMMUGOHXSA-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-(4-phenylbutan-2-yl)propanamide
• IUPAC传统名: 3-[(4S)-1-[2-(1H-indol-3-yl)ethyl]-2,5-dioxoimidazolidin-4-yl]-N-(4-phenylbutan-2-yl)propanamide

登记号

• PubChem SID: 164275676
• PubChem CID: 16409657

理论计算性质

• Acid pKa: 12.054219
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.3919759
• LogD (pH = 7.4): 3.3919673
• Log P: 3.3919768
• 摩尔折射率: 126.7875 cm^3
• 极化性: 50.12039 Å^3
• 极化表面积: 94.3 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