1,5-dimethyl (2S)-2-({[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamoyl}amino)pentanedioate

• ChemBase编号: 219726
• 分子式: C19H25N3O6
• 平均质量: 391.4183
• 单一同位素质量: 391.17433554
• SMILES: [nH]1cc(c2c1ccc(c2)OC)CCNC(=O)N[C@H](C(=O)OC)CCC(=O)OC
• Canonical SMILES: COC(=O)CC[C@@H](C(=O)OC)NC(=O)NCCc1c[nH]c2c1cc(OC)cc2
• InChI: InChI=1S/C19H25N3O6/c1-26-13-4-5-15-14(10-13)12(11-21-15)8-9-20-19(25)22-16(18(24)28-3)6-7-17(23)27-2/h4-5,10-11,16,21H,6-9H2,1-3H3,(H2,20,22,25)/t16-/m0/s1
• InChIKey: MGNPGBRTFSKTRU-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: 1,5-dimethyl (2S)-2-({[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamoyl}amino)pentanedioate
• IUPAC传统名: 1,5-dimethyl (2S)-2-({[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamoyl}amino)pentanedioate

登记号

• PubChem SID: 164275636
• PubChem CID: 16409618

理论计算性质

• LogD (pH = 5.5): 1.0231283
• LogD (pH = 7.4): 1.0231283
• Log P: 1.0231283
• 摩尔折射率: 100.7604 cm^3
• 极化性: 40.37326 Å^3
• 极化表面积: 118.75 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true
• Acid pKa: 14.426493
• 质子受体: 4
• 质子供体: 3

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds