(2R)-2-{[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]amino}-3-(1H-indol-3-yl)propanoic acid

• ChemBase编号: 119223
• 分子式: C18H18N4O5
• 平均质量: 370.35932
• 单一同位素质量: 370.1277197
• SMILES: N1(C(=O)N(C(=O)C(=CN[C@@H](C(=O)O)Cc2c[nH]c3c2cccc3)C1=O)C)C
• Canonical SMILES: OC(=O)[C@@H](Cc1c[nH]c2c1cccc2)NC=C1C(=O)N(C)C(=O)N(C1=O)C
• InChI: InChI=1S/C18H18N4O5/c1-21-15(23)12(16(24)22(2)18(21)27)9-20-14(17(25)26)7-10-8-19-13-6-4-3-5-11(10)13/h3-6,8-9,14,19-20H,7H2,1-2H3,(H,25,26)/t14-/m1/s1
• InChIKey: QXYZPGHLBHHCFA-CQSZACIVSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-{[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]amino}-3-(1H-indol-3-yl)propanoic acid
• IUPAC传统名: (2R)-2-{[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]amino}-3-(1H-indol-3-yl)propanoic acid
• 别名: (R)-2-(((1,3-dimethyl-2,4,6-trioxotetrahydropyrimidin-5(2H)-ylidene)methyl)amino)-3-(1H-indol-3-yl)propanoic acid

登记号

• PubChem SID: 162107426
• PubChem CID: 5436879

理论计算性质

• Acid pKa: 4.0425615
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.83426243
• LogD (pH = 7.4): -2.4997342
• Log P: 0.6344396
• 摩尔折射率: 94.8399 cm^3
• 极化性: 37.16285 Å^3
• 极化表面积: 122.81 Å^2
• 可自由旋转的化学键: 5
• 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