2-methylpropyl 2-[(4-methoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate

• ChemBase编号: 201286
• 分子式: C17H24N2O4
• 平均质量: 320.38346
• 单一同位素质量: 320.17360726
• SMILES: N1(C(=O)OCC(C)C)C(C(=O)Nc2ccc(cc2)OC)CCC1
• Canonical SMILES: COc1ccc(cc1)NC(=O)C1CCCN1C(=O)OCC(C)C
• InChI: InChI=1S/C17H24N2O4/c1-12(2)11-23-17(21)19-10-4-5-15(19)16(20)18-13-6-8-14(22-3)9-7-13/h6-9,12,15H,4-5,10-11H2,1-3H3,(H,18,20)
• InChIKey: MBEIKBZQGWHCJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methylpropyl 2-[(4-methoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
• IUPAC传统名: 2-methylpropyl 2-[(4-methoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate

登记号

• PubChem SID: 164257196
• PubChem CID: 3674353

理论计算性质

• Acid pKa: 13.772424
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6530259
• LogD (pH = 7.4): 2.6530256
• Log P: 2.6530259
• 摩尔折射率: 87.7385 cm^3
• 极化性: 33.653526 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Isomers
• 分类: Derivatives & analogs of Natural Compounds