3-[2-({1-[(benzyloxy)carbonyl]pyrrolidin-2-yl}formamido)ethyl]-5-methoxy-1H-indole-2-carboxylic acid

• ChemBase编号: 195059
• 分子式: C25H27N3O6
• 平均质量: 465.49838
• 单一同位素质量: 465.1899856
• SMILES: c1([nH]c2c(c1CCNC(=O)C1N(C(=O)OCc3ccccc3)CCC1)cc(cc2)OC)C(=O)O
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)C1CCCN1C(=O)OCc1ccccc1)c([nH]2)C(=O)O
• InChI: InChI=1S/C25H27N3O6/c1-33-17-9-10-20-19(14-17)18(22(27-20)24(30)31)11-12-26-23(29)21-8-5-13-28(21)25(32)34-15-16-6-3-2-4-7-16/h2-4,6-7,9-10,14,21,27H,5,8,11-13,15H2,1H3,(H,26,29)(H,30,31)
• InChIKey: LJYTZYVQAJIIFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-({1-[(benzyloxy)carbonyl]pyrrolidin-2-yl}formamido)ethyl]-5-methoxy-1H-indole-2-carboxylic acid
• IUPAC传统名: 3-[2-({1-[(benzyloxy)carbonyl]pyrrolidin-2-yl}formamido)ethyl]-5-methoxy-1H-indole-2-carboxylic acid

登记号

• PubChem SID: 164250969
• PubChem CID: 3809403

理论计算性质

• Acid pKa: 3.5816355
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.89203894
• LogD (pH = 7.4): -0.54425067
• Log P: 2.8051076
• 摩尔折射率: 124.6363 cm^3
• 极化性: 48.94196 Å^3
• 极化表面积: 120.96 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

• 简要说明: Conformers
• 分类: Rare Derivatives of Natural Compounds