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

• ChemBase编号: 335225
• 分子式: C23H27FN2O5
• 平均质量: 430.4692832
• 单一同位素质量: 430.19040019
• SMILES: C1(C(=O)N(C(=O)C1)C1CCCC1)(CC(=O)N1[C@H](C(=O)OC)CCC1)c1cc(F)ccc1
• Canonical SMILES: COC(=O)[C@@H]1CCCN1C(=O)CC1(CC(=O)N(C1=O)C1CCCC1)c1cccc(c1)F
• InChI: InChI=1S/C23H27FN2O5/c1-31-21(29)18-10-5-11-25(18)19(27)13-23(15-6-4-7-16(24)12-15)14-20(28)26(22(23)30)17-8-2-3-9-17/h4,6-7,12,17-18H,2-3,5,8-11,13-14H2,1H3/t18-,23?/m0/s1
• InChIKey: NOCQVWVPOJEPSS-XNUZUHMRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.57482
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9667803
• LogD (pH = 7.4): 1.9667804
• Log P: 1.9667804
• 摩尔折射率: 109.0002 cm^3
• 极化性: 42.469715 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: 2.81
• LOG S: -5.04
• 极化表面积: 83.99 Å^2
• 可自由旋转的化学键: 5