benzyl N-{2-[(2S)-2-{[(2S)-4-methyl-1-oxopentan-2-yl]carbamoyl}pyrrolidin-1-yl]-2-oxoethyl}carbamate

• ChemBase编号: 106379
• 分子式: C21H29N3O5
• 平均质量: 403.47206
• 单一同位素质量: 403.21072104
• SMILES: CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)OCc1ccccc1)C=O
• Canonical SMILES: O=C[C@@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)OCc1ccccc1)CC(C)C
• InChI: InChI=1S/C21H29N3O5/c1-15(2)11-17(13-25)23-20(27)18-9-6-10-24(18)19(26)12-22-21(28)29-14-16-7-4-3-5-8-16/h3-5,7-8,13,15,17-18H,6,9-12,14H2,1-2H3,(H,22,28)(H,23,27)/t17-,18-/m0/s1
• InChIKey: CCFFHMCNXMESPP-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: benzyl N-{2-[(2S)-2-{[(2S)-4-methyl-1-oxopentan-2-yl]carbamoyl}pyrrolidin-1-yl]-2-oxoethyl}carbamate
• IUPAC传统名: benzyl N-{2-[(2S)-2-{[(2S)-4-methyl-1-oxopentan-2-yl]carbamoyl}pyrrolidin-1-yl]-2-oxoethyl}carbamate
• 别名: Z-Gly-Pro-Leu-CHO; Z-GPL-CHO; Z-Gly-Pro-Leu-Aldehyde

登记号

• PubChem SID: 162105423
• PubChem CID: 25108592

理论计算性质

• Acid pKa: 12.618886
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3102567
• LogD (pH = 7.4): 1.3102545
• Log P: 1.3102568
• 摩尔折射率: 106.7155 cm^3
• 极化性: 41.659813 Å^3
• 极化表面积: 104.81 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true