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

• ChemBase编号: 777491
• 分子式: C22H26N2O5
• 平均质量: 398.45224
• 单一同位素质量: 398.18417194
• SMILES: N1C(Cc2occc2)(CCC(=O)N[C@H](C(=O)OC)Cc2ccccc2)CCC1=O
• Canonical SMILES: COC(=O)[C@H](Cc1ccccc1)NC(=O)CCC1(CCC(=O)N1)Cc1ccco1
• InChI: InChI=1S/C22H26N2O5/c1-28-21(27)18(14-16-6-3-2-4-7-16)23-19(25)9-11-22(12-10-20(26)24-22)15-17-8-5-13-29-17/h2-8,13,18H,9-12,14-15H2,1H3,(H,23,25)(H,24,26)/t18-,22?/m0/s1
• InChIKey: YBZYIBZPLLMYPT-HXBUSHRASA-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}-3-phenylpropanoate
• IUPAC传统名: methyl (2S)-2-{3-[2-(furan-2-ylmethyl)-5-oxopyrrolidin-2-yl]propanamido}-3-phenylpropanoate
• 别名: methyl N-{3-[2-(2-furylmethyl)-5-oxo-2-pyrrolidinyl]propanoyl}-L-phenylalaninate

理论计算性质

JChem

• Acid pKa: 12.102614
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5179645
• LogD (pH = 7.4): 1.517957
• Log P: 1.5179647
• 摩尔折射率: 105.9111 cm^3
• 极化性: 41.370758 Å^3
• 极化表面积: 97.64 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.06
• LOG S: -2.84
• 极化表面积: 97.64 Å^2
• 可自由旋转的化学键: 9