(2S)-N-[2-(1H-indol-3-yl)ethyl]-2-{[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]formamido}propanamide

• ChemBase编号: 211634
• 分子式: C25H28N4O4
• 平均质量: 448.51422
• 单一同位素质量: 448.2110554
• SMILES: N1(C(=O)CC(C(=O)N[C@H](C(=O)NCCc2c[nH]c3c2cccc3)C)C1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1CC(CC1=O)C(=O)N[C@H](C(=O)NCCc1c[nH]c2c1cccc2)C
• InChI: InChI=1S/C25H28N4O4/c1-16(24(31)26-12-11-17-14-27-22-6-4-3-5-21(17)22)28-25(32)18-13-23(30)29(15-18)19-7-9-20(33-2)10-8-19/h3-10,14,16,18,27H,11-13,15H2,1-2H3,(H,26,31)(H,28,32)/t16-,18?/m0/s1
• InChIKey: BMYAILLNUOZRDB-ATNAJCNCSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-[2-(1H-indol-3-yl)ethyl]-2-{[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]formamido}propanamide
• IUPAC传统名: (2S)-N-[2-(1H-indol-3-yl)ethyl]-2-{[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]formamido}propanamide

登记号

• PubChem SID: 164267544
• PubChem CID: 16403983

理论计算性质

• Acid pKa: 12.5277605
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.5151167
• LogD (pH = 7.4): 1.5151138
• Log P: 1.5151167
• 摩尔折射率: 123.9517 cm^3
• 极化性: 48.937706 Å^3
• 极化表面积: 103.53 Å^2
• 可自由旋转的化学键: 8
• 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