tert-butyl 2-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamoyl]pyrrolidine-1-carboxylate

• ChemBase编号: 185950
• 分子式: C20H28N2O5
• 平均质量: 376.44672
• 单一同位素质量: 376.19982201
• SMILES: C(=O)(N1C(C(=O)NC(C(=O)OC)Cc2ccccc2)CCC1)OC(C)(C)C
• Canonical SMILES: COC(=O)C(Cc1ccccc1)NC(=O)C1CCCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C20H28N2O5/c1-20(2,3)27-19(25)22-12-8-11-16(22)17(23)21-15(18(24)26-4)13-14-9-6-5-7-10-14/h5-7,9-10,15-16H,8,11-13H2,1-4H3,(H,21,23)
• InChIKey: XYLTWJZHTZTSFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 2-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamoyl]pyrrolidine-1-carboxylate
• IUPAC传统名: tert-butyl 2-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamoyl]pyrrolidine-1-carboxylate

登记号

• PubChem SID: 164241860
• PubChem CID: 4527733

理论计算性质

• 里宾斯基五规则: true
• Acid pKa: 12.289755
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.451753
• LogD (pH = 7.4): 2.4517481
• Log P: 2.4517531
• 摩尔折射率: 99.7449 cm^3
• 极化性: 39.29103 Å^3
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 8

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds; Rare Derivatives of Natural Compounds