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

• ChemBase编号: 654515
• 分子式: C27H30N2O6
• 平均质量: 478.5369
• 单一同位素质量: 478.21038669
• SMILES: C1(=O)N(C(=O)CC1(CC(=O)N[C@H](C(=O)OC)c1ccccc1)c1ccc(cc1)OC)C1CCCC1
• Canonical SMILES: COC(=O)[C@H](c1ccccc1)NC(=O)CC1(CC(=O)N(C1=O)C1CCCC1)c1ccc(cc1)OC
• InChI: InChI=1S/C27H30N2O6/c1-34-21-14-12-19(13-15-21)27(17-23(31)29(26(27)33)20-10-6-7-11-20)16-22(30)28-24(25(32)35-2)18-8-4-3-5-9-18/h3-5,8-9,12-15,20,24H,6-7,10-11,16-17H2,1-2H3,(H,28,30)/t24-,27?/m0/s1
• InChIKey: ZHTVZWGVPHRLGN-BXXZMZEQSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-2-{2-[1-cyclopentyl-3-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]acetamido}-2-phenylacetate
• IUPAC传统名: methyl (2S)-2-{2-[1-cyclopentyl-3-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]acetamido}-2-phenylacetate
• 别名: methyl (2S)-({[1-cyclopentyl-3-(4-methoxyphenyl)-2,5-dioxo-3-pyrrolidinyl]acetyl}amino)(phenyl)acetate

理论计算性质

JChem

• Acid pKa: 11.935464
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7614067
• LogD (pH = 7.4): 2.7613955
• Log P: 2.761407
• 摩尔折射率: 127.4219 cm^3
• 极化性: 50.040638 Å^3
• 极化表面积: 102.01 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: 6
• 质子供体: 1
• Log P: 3.3
• LOG S: -6.67
• 极化表面积: 102.01 Å^2
• 可自由旋转的化学键: 7