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

• ChemBase编号: 216518
• 分子式: C16H19N3O2
• 平均质量: 285.34096
• 单一同位素质量: 285.14772686
• SMILES: N1(C(=O)N[C@H](C1=O)C(C)C)CCc1c[nH]c2c1cccc2
• Canonical SMILES: CC([C@@H]1NC(=O)N(C1=O)CCc1c[nH]c2c1cccc2)C
• InChI: InChI=1S/C16H19N3O2/c1-10(2)14-15(20)19(16(21)18-14)8-7-11-9-17-13-6-4-3-5-12(11)13/h3-6,9-10,14,17H,7-8H2,1-2H3,(H,18,21)/t14-/m0/s1
• InChIKey: SCVJAFKUKFRWDZ-AWEZNQCLSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164272428
• PubChem CID: 8016167

理论计算性质

• Acid pKa: 12.157702
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.3416114
• LogD (pH = 7.4): 2.341604
• Log P: 2.3416114
• 摩尔折射率: 79.8864 cm^3
• 极化性: 31.947739 Å^3
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 4
• 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