benzyl 2-{[(1R)-1-[(carbamoylmethyl)carbamoyl]-3-methylbutyl]carbamoyl}-5-oxopyrrolidine-1-carboxylate

• ChemBase编号: 182999
• 分子式: C21H28N4O6
• 平均质量: 432.47022
• 单一同位素质量: 432.20088464
• SMILES: N1(C(=O)OCc2ccccc2)C(C(=O)N[C@@H](C(=O)NCC(=O)N)CC(C)C)CCC1=O
• Canonical SMILES: CC(C[C@H](C(=O)NCC(=O)N)NC(=O)C1CCC(=O)N1C(=O)OCc1ccccc1)C
• InChI: InChI=1S/C21H28N4O6/c1-13(2)10-15(19(28)23-11-17(22)26)24-20(29)16-8-9-18(27)25(16)21(30)31-12-14-6-4-3-5-7-14/h3-7,13,15-16H,8-12H2,1-2H3,(H2,22,26)(H,23,28)(H,24,29)/t15-,16?/m1/s1
• InChIKey: FZTAPIDYWZXTPE-AAFJCEBUSA-N

名称和登记号

名称

• IUPAC标准名: benzyl 2-{[(1R)-1-[(carbamoylmethyl)carbamoyl]-3-methylbutyl]carbamoyl}-5-oxopyrrolidine-1-carboxylate
• IUPAC传统名: benzyl 2-{[(1R)-1-(carbamoylmethylcarbamoyl)-3-methylbutyl]carbamoyl}-5-oxopyrrolidine-1-carboxylate

登记号

• PubChem SID: 164238909
• PubChem CID: 16395586

理论计算性质

• Acid pKa: 12.059785
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.24806805
• LogD (pH = 7.4): 0.24805975
• Log P: 0.24806817
• 摩尔折射率: 109.4866 cm^3
• 极化性: 42.93434 Å^3
• 极化表面积: 147.9 Å^2
• 可自由旋转的化学键: 10
• 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