benzyl 2-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]-5-oxopyrrolidine-1-carboxylate

• ChemBase编号: 181335
• 分子式: C18H21N3O5
• 平均质量: 359.37644
• 单一同位素质量: 359.14812079
• SMILES: N1(C(C(=O)N2[C@H](C(=O)N)CCC2)CCC1=O)C(=O)OCc1ccccc1
• Canonical SMILES: NC(=O)[C@@H]1CCCN1C(=O)C1CCC(=O)N1C(=O)OCc1ccccc1
• InChI: InChI=1S/C18H21N3O5/c19-16(23)13-7-4-10-20(13)17(24)14-8-9-15(22)21(14)18(25)26-11-12-5-2-1-3-6-12/h1-3,5-6,13-14H,4,7-11H2,(H2,19,23)/t13-,14?/m0/s1
• InChIKey: WENMCEKQYRVKNH-LSLKUGRBSA-N

名称和登记号

名称

• IUPAC标准名: benzyl 2-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]-5-oxopyrrolidine-1-carboxylate
• IUPAC传统名: benzyl 2-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]-5-oxopyrrolidine-1-carboxylate

登记号

• PubChem SID: 164237245
• PubChem CID: 16395180

理论计算性质

• Acid pKa: 15.434925
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.37190682
• LogD (pH = 7.4): 0.37190682
• Log P: 0.37190682
• 摩尔折射率: 90.6986 cm^3
• 极化性: 35.452103 Å^3
• 极化表面积: 110.01 Å^2
• 可自由旋转的化学键: 5
• 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: Rare Derivatives of Natural Compounds