methyl (2S)-1-{2-[1-cyclopentyl-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]acetyl}pyrrolidine-2-carboxylate

• ChemBase编号: 327808
• 分子式: C24H30N2O5
• 平均质量: 426.5054
• 单一同位素质量: 426.21547207
• SMILES: C1(C(=O)N(C(=O)C1)C1CCCC1)(CC(=O)N1[C@H](C(=O)OC)CCC1)c1c(C)cccc1
• Canonical SMILES: COC(=O)[C@@H]1CCCN1C(=O)CC1(CC(=O)N(C1=O)C1CCCC1)c1ccccc1C
• InChI: InChI=1S/C24H30N2O5/c1-16-8-3-6-11-18(16)24(14-20(27)25-13-7-12-19(25)22(29)31-2)15-21(28)26(23(24)30)17-9-4-5-10-17/h3,6,8,11,17,19H,4-5,7,9-10,12-15H2,1-2H3/t19-,24?/m0/s1
• InChIKey: LARZFFNVROBGDF-XGLRFROISA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-1-{2-[1-cyclopentyl-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]acetyl}pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S)-1-{2-[1-cyclopentyl-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]acetyl}pyrrolidine-2-carboxylate
• 别名: methyl 1-{[1-cyclopentyl-3-(2-methylphenyl)-2,5-dioxo-3-pyrrolidinyl]acetyl}-L-prolinate

理论计算性质

JChem

• Acid pKa: 18.569578
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3374999
• LogD (pH = 7.4): 2.3374999
• Log P: 2.3374999
• 摩尔折射率: 113.825 cm^3
• 极化性: 44.501892 Å^3
• 极化表面积: 83.99 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.12
• LOG S: -4.93
• 极化表面积: 83.99 Å^2
• 可自由旋转的化学键: 5