(5S)-3-[2-(1H-indol-3-yl)ethyl]-5-[2-(methylsulfanyl)ethyl]imidazolidine-2,4-dione

• ChemBase编号: 216679
• 分子式: C16H19N3O2S
• 平均质量: 317.40596
• 单一同位素质量: 317.11979786
• SMILES: N1(C(=O)N[C@H](C1=O)CCSC)CCc1c[nH]c2c1cccc2
• Canonical SMILES: CSCC[C@@H]1NC(=O)N(C1=O)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C16H19N3O2S/c1-22-9-7-14-15(20)19(16(21)18-14)8-6-11-10-17-13-5-3-2-4-12(11)13/h2-5,10,14,17H,6-9H2,1H3,(H,18,21)/t14-/m0/s1
• InChIKey: FECGORXRGYRFQZ-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: (5S)-3-[2-(1H-indol-3-yl)ethyl]-5-[2-(methylsulfanyl)ethyl]imidazolidine-2,4-dione
• IUPAC传统名: (5S)-3-[2-(1H-indol-3-yl)ethyl]-5-[2-(methylsulfanyl)ethyl]imidazolidine-2,4-dione

登记号

• PubChem SID: 164272589
• PubChem CID: 8016262

理论计算性质

• Acid pKa: 12.136083
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.1055443
• LogD (pH = 7.4): 2.1055367
• Log P: 2.1055446
• 摩尔折射率: 87.9795 cm^3
• 极化性: 35.006657 Å^3
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 6
• 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