methyl (2S)-2-{3-[2-(furan-2-ylmethyl)-5-oxopyrrolidin-2-yl]propanamido}-2-phenylacetate

• ChemBase编号: 716558
• 分子式: C21H24N2O5
• 平均质量: 384.42566
• 单一同位素质量: 384.16852188
• SMILES: N1C(Cc2occc2)(CCC(=O)N[C@H](C(=O)OC)c2ccccc2)CCC1=O
• Canonical SMILES: COC(=O)[C@H](c1ccccc1)NC(=O)CCC1(CCC(=O)N1)Cc1ccco1
• InChI: InChI=1S/C21H24N2O5/c1-27-20(26)19(15-6-3-2-4-7-15)22-17(24)9-11-21(12-10-18(25)23-21)14-16-8-5-13-28-16/h2-8,13,19H,9-12,14H2,1H3,(H,22,24)(H,23,25)/t19-,21?/m0/s1
• InChIKey: WBKXLIWVIJFMCR-ZQRQZVKFSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-2-{3-[2-(furan-2-ylmethyl)-5-oxopyrrolidin-2-yl]propanamido}-2-phenylacetate
• IUPAC传统名: methyl (2S)-2-{3-[2-(furan-2-ylmethyl)-5-oxopyrrolidin-2-yl]propanamido}-2-phenylacetate
• 别名: methyl (2S)-({3-[2-(2-furylmethyl)-5-oxo-2-pyrrolidinyl]propanoyl}amino)(phenyl)acetate

理论计算性质

JChem

• Acid pKa: 11.738565
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2293031
• LogD (pH = 7.4): 1.2292858
• Log P: 1.2293035
• 摩尔折射率: 101.1561 cm^3
• 极化性: 39.53249 Å^3
• 极化表面积: 97.64 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.76
• LOG S: -2.91
• 极化表面积: 97.64 Å^2
• 可自由旋转的化学键: 8