2-methylpropyl 2-[(4-ethoxyphenyl)carbamoyl]-4-hydroxypyrrolidine-1-carboxylate

• ChemBase编号: 202049
• 分子式: C18H26N2O5
• 平均质量: 350.40944
• 单一同位素质量: 350.18417194
• SMILES: N1(C(C(=O)Nc2ccc(cc2)OCC)CC(C1)O)C(=O)OCC(C)C
• Canonical SMILES: CCOc1ccc(cc1)NC(=O)C1CC(CN1C(=O)OCC(C)C)O
• InChI: InChI=1S/C18H26N2O5/c1-4-24-15-7-5-13(6-8-15)19-17(22)16-9-14(21)10-20(16)18(23)25-11-12(2)3/h5-8,12,14,16,21H,4,9-11H2,1-3H3,(H,19,22)
• InChIKey: RYOGLUJKNXVFKZ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164257959
• PubChem CID: 3747193

理论计算性质

• Acid pKa: 13.531937
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8621361
• LogD (pH = 7.4): 1.8621359
• Log P: 1.8621361
• 摩尔折射率: 93.805 cm^3
• 极化性: 36.13802 Å^3
• 极化表面积: 88.1 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds