1,5-dimethyl (2S)-2-{2-[1-cyclopentyl-3-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]acetamido}pentanedioate

• ChemBase编号: 784314
• 分子式: C25H32N2O8
• 平均质量: 488.53018
• 单一同位素质量: 488.21586599
• SMILES: C1(=O)N(C(=O)CC1(CC(=O)N[C@H](C(=O)OC)CCC(=O)OC)c1ccc(cc1)OC)C1CCCC1
• Canonical SMILES: COC(=O)CC[C@@H](C(=O)OC)NC(=O)CC1(CC(=O)N(C1=O)C1CCCC1)c1ccc(cc1)OC
• InChI: InChI=1S/C25H32N2O8/c1-33-18-10-8-16(9-11-18)25(15-21(29)27(24(25)32)17-6-4-5-7-17)14-20(28)26-19(23(31)35-3)12-13-22(30)34-2/h8-11,17,19H,4-7,12-15H2,1-3H3,(H,26,28)/t19-,25?/m0/s1
• InChIKey: NNDZWRFXWKRLMY-UBDBMELISA-N

名称和登记号

名称

• IUPAC标准名: 1,5-dimethyl (2S)-2-{2-[1-cyclopentyl-3-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]acetamido}pentanedioate
• IUPAC传统名: 1,5-dimethyl (2S)-2-{2-[1-cyclopentyl-3-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]acetamido}pentanedioate
• 别名: dimethyl N-{[1-cyclopentyl-3-(4-methoxyphenyl)-2,5-dioxo-3-pyrrolidinyl]acetyl}-L-glutamate

理论计算性质

JChem

• Acid pKa: 12.191743
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1864848
• LogD (pH = 7.4): 1.1864787
• Log P: 1.1864849
• 摩尔折射率: 123.1174 cm^3
• 极化性: 48.677563 Å^3
• 极化表面积: 128.31 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 1.72
• LOG S: -5.74
• 极化表面积: 128.31 Å^2
• 可自由旋转的化学键: 9