3-[(4S)-1-(2H-1,3-benzodioxol-5-ylmethyl)-2,5-dioxoimidazolidin-4-yl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]propanamide

• ChemBase编号: 222477
• 分子式: C25H26N4O6
• 平均质量: 478.49714
• 单一同位素质量: 478.18523457
• SMILES: N1(C(=O)N[C@H](C1=O)CCC(=O)NCCc1c2c([nH]c1)ccc(c2)OC)Cc1cc2c(OCO2)cc1
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)CC[C@@H]1NC(=O)N(C1=O)Cc1ccc3c(c1)OCO3)c[nH]2
• InChI: InChI=1S/C25H26N4O6/c1-33-17-3-4-19-18(11-17)16(12-27-19)8-9-26-23(30)7-5-20-24(31)29(25(32)28-20)13-15-2-6-21-22(10-15)35-14-34-21/h2-4,6,10-12,20,27H,5,7-9,13-14H2,1H3,(H,26,30)(H,28,32)/t20-/m0/s1
• InChIKey: XBSQYXIODFOVGS-FQEVSTJZSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164278387
• PubChem CID: 39378136

理论计算性质

• Acid pKa: 11.480933
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.7077334
• LogD (pH = 7.4): 1.7076986
• Log P: 1.7077342
• 摩尔折射率: 125.2428 cm^3
• 极化性: 49.598595 Å^3
• 极化表面积: 121.99 Å^2
• 可自由旋转的化学键: 9
• 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