methyl 2-{[(2S)-1-(4,5-dimethoxy-3-oxo-1,3-dihydro-2-benzofuran-1-yl)-5-oxopyrrolidin-2-yl]formamido}-3-(1H-indol-3-yl)propanoate

• ChemBase编号: 199195
• 分子式: C27H27N3O8
• 平均质量: 521.51858
• 单一同位素质量: 521.17981484
• SMILES: C1(N2[C@H](C(=O)NC(C(=O)OC)Cc3c[nH]c4c3cccc4)CCC2=O)OC(=O)c2c1ccc(c2OC)OC
• Canonical SMILES: COC(=O)C(Cc1c[nH]c2c1cccc2)NC(=O)[C@@H]1CCC(=O)N1C1OC(=O)c2c1ccc(c2OC)OC
• InChI: InChI=1S/C27H27N3O8/c1-35-20-10-8-16-22(23(20)36-2)27(34)38-25(16)30-19(9-11-21(30)31)24(32)29-18(26(33)37-3)12-14-13-28-17-7-5-4-6-15(14)17/h4-8,10,13,18-19,25,28H,9,11-12H2,1-3H3,(H,29,32)/t18?,19-,25?/m0/s1
• InChIKey: WDILCRRJVPQYJF-CSKUQDPHSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{[(2S)-1-(4,5-dimethoxy-3-oxo-1,3-dihydro-2-benzofuran-1-yl)-5-oxopyrrolidin-2-yl]formamido}-3-(1H-indol-3-yl)propanoate
• IUPAC传统名: methyl 2-{[(2S)-1-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-5-oxopyrrolidin-2-yl]formamido}-3-(1H-indol-3-yl)propanoate

登记号

• PubChem SID: 164255105
• PubChem CID: 16399350

理论计算性质

• Acid pKa: 11.640607
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.0654302
• LogD (pH = 7.4): 2.0654085
• Log P: 2.0654304
• 摩尔折射率: 133.0894 cm^3
• 极化性: 52.931927 Å^3
• 极化表面积: 136.26 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds