benzyl 2-{[3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl}pyrrolidine-1-carboxylate

• ChemBase编号: 188932
• 分子式: C25H27N3O5
• 平均质量: 449.49898
• 单一同位素质量: 449.19507098
• SMILES: N1(C(=O)OCc2ccccc2)C(C(=O)NC(C(=O)OC)Cc2c[nH]c3c2cccc3)CCC1
• Canonical SMILES: COC(=O)C(Cc1c[nH]c2c1cccc2)NC(=O)C1CCCN1C(=O)OCc1ccccc1
• InChI: InChI=1S/C25H27N3O5/c1-32-24(30)21(14-18-15-26-20-11-6-5-10-19(18)20)27-23(29)22-12-7-13-28(22)25(31)33-16-17-8-3-2-4-9-17/h2-6,8-11,15,21-22,26H,7,12-14,16H2,1H3,(H,27,29)
• InChIKey: ZOHDHRBXTKVWCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: benzyl 2-{[3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl}pyrrolidine-1-carboxylate
• IUPAC传统名: benzyl 2-{[3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl}pyrrolidine-1-carboxylate

登记号

• PubChem SID: 164244842
• PubChem CID: 2818244

理论计算性质

• Acid pKa: 12.22903
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.2210286
• LogD (pH = 7.4): 3.2210228
• Log P: 3.2210286
• 摩尔折射率: 121.6384 cm^3
• 极化性: 48.521214 Å^3
• 极化表面积: 100.73 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 & Diastereomers
• 分类: Derivatives & analogs of Natural Compounds