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

• ChemBase编号: 218957
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: N1(C(=O)N[C@H](C1=O)CCC(=O)NCCC(C)C)CCc1c[nH]c2c1cccc2
• Canonical SMILES: CC(CCNC(=O)CC[C@@H]1NC(=O)N(C1=O)CCc1c[nH]c2c1cccc2)C
• InChI: InChI=1S/C21H28N4O3/c1-14(2)9-11-22-19(26)8-7-18-20(27)25(21(28)24-18)12-10-15-13-23-17-6-4-3-5-16(15)17/h3-6,13-14,18,23H,7-12H2,1-2H3,(H,22,26)(H,24,28)/t18-/m0/s1
• InChIKey: MEUHSGZBAZOQMP-SFHVURJKSA-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-methylbutyl)propanamide
• IUPAC传统名: 3-[(4S)-1-[2-(1H-indol-3-yl)ethyl]-2,5-dioxoimidazolidin-4-yl]-N-(3-methylbutyl)propanamide

登记号

• PubChem SID: 164274867
• PubChem CID: 16408893

理论计算性质

• Acid pKa: 12.200078
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.1286163
• LogD (pH = 7.4): 2.1286101
• Log P: 2.128617
• 摩尔折射率: 106.8223 cm^3
• 极化性: 42.363167 Å^3
• 极化表面积: 94.3 Å^2
• 可自由旋转的化学键: 9
• 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