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

• ChemBase编号: 219410
• 分子式: C17H19N3O5
• 平均质量: 345.34986
• 单一同位素质量: 345.13247072
• SMILES: N1(C(=O)N[C@H](C1=O)CCC(=O)O)CCc1c2c([nH]c1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)c(CCN1C(=O)N[C@H](C1=O)CCC(=O)O)c[nH]2
• InChI: InChI=1S/C17H19N3O5/c1-25-11-2-3-13-12(8-11)10(9-18-13)6-7-20-16(23)14(19-17(20)24)4-5-15(21)22/h2-3,8-9,14,18H,4-7H2,1H3,(H,19,24)(H,21,22)/t14-/m0/s1
• InChIKey: XQJOSFMJFDVWFF-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4S)-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2,5-dioxoimidazolidin-4-yl]propanoic acid
• IUPAC传统名: 3-[(4S)-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2,5-dioxoimidazolidin-4-yl]propanoic acid

登记号

• PubChem SID: 164275320
• PubChem CID: 16409313

理论计算性质

• Acid pKa: 4.230984
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.3461129
• LogD (pH = 7.4): -2.0688658
• Log P: 0.94329417
• 摩尔折射率: 88.1444 cm^3
• 极化性: 35.019604 Å^3
• 极化表面积: 111.73 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds