3-[(4S)-1-[2-(1H-indol-3-yl)ethyl]-2,5-dioxoimidazolidin-4-yl]propanoic acid

• ChemBase编号: 216471
• 分子式: C16H17N3O4
• 平均质量: 315.32388
• 单一同位素质量: 315.12190604
• SMILES: N1(C(=O)N[C@H](C1=O)CCC(=O)O)CCc1c[nH]c2c1cccc2
• Canonical SMILES: OC(=O)CC[C@@H]1NC(=O)N(C1=O)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C16H17N3O4/c20-14(21)6-5-13-15(22)19(16(23)18-13)8-7-10-9-17-12-4-2-1-3-11(10)12/h1-4,9,13,17H,5-8H2,(H,18,23)(H,20,21)/t13-/m0/s1
• InChIKey: TUVGVNUCGYRIBL-ZDUSSCGKSA-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]propanoic acid
• IUPAC传统名: 3-[(4S)-1-[2-(1H-indol-3-yl)ethyl]-2,5-dioxoimidazolidin-4-yl]propanoic acid

登记号

• PubChem SID: 164272381
• PubChem CID: 8016134

理论计算性质

• Acid pKa: 4.212645
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.20576012
• LogD (pH = 7.4): -1.9238584
• Log P: 1.1009655
• 摩尔折射率: 81.6812 cm^3
• 极化性: 32.481194 Å^3
• 极化表面积: 102.5 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