(5S)-3-(1,1-dioxo-1λ6-thiolan-3-yl)-5-(1H-indol-3-ylmethyl)imidazolidine-2,4-dione

• ChemBase编号: 192468
• 分子式: C16H17N3O4S
• 平均质量: 347.38888
• 单一同位素质量: 347.09397704
• SMILES: N1(C(=O)N[C@H](C1=O)Cc1c[nH]c2c1cccc2)C1CS(=O)(=O)CC1
• Canonical SMILES: O=C1N[C@H](C(=O)N1C1CCS(=O)(=O)C1)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C16H17N3O4S/c20-15-14(7-10-8-17-13-4-2-1-3-12(10)13)18-16(21)19(15)11-5-6-24(22,23)9-11/h1-4,8,11,14,17H,5-7,9H2,(H,18,21)/t11?,14-/m0/s1
• InChIKey: RUGDAKVWCFUOLJ-IAXJKZSUSA-N

名称和登记号

名称

• IUPAC标准名: (5S)-3-(1,1-dioxo-1λ^6-thiolan-3-yl)-5-(1H-indol-3-ylmethyl)imidazolidine-2,4-dione
• IUPAC传统名: (5S)-3-(1,1-dioxo-1λ^6-thiolan-3-yl)-5-(1H-indol-3-ylmethyl)imidazolidine-2,4-dione

登记号

• PubChem SID: 164248378
• PubChem CID: 16397850

理论计算性质

• Acid pKa: 11.460115
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.122608654
• LogD (pH = 7.4): -0.122645564
• Log P: -0.122608185
• 摩尔折射率: 86.6932 cm^3
• 极化性: 35.42318 Å^3
• 极化表面积: 99.34 Å^2
• 可自由旋转的化学键: 3
• 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