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

• ChemBase编号: 415216
• 分子式: C22H28FN3O5
• 平均质量: 433.4732232
• 单一同位素质量: 433.20129923
• SMILES: C1(C(=O)N(C(=O)C1)CCN(C)C)(CC(=O)N1[C@H](C(=O)OC)CCC1)c1c(F)cccc1
• Canonical SMILES: COC(=O)[C@@H]1CCCN1C(=O)CC1(CC(=O)N(C1=O)CCN(C)C)c1ccccc1F
• InChI: InChI=1S/C22H28FN3O5/c1-24(2)11-12-26-19(28)14-22(21(26)30,15-7-4-5-8-16(15)23)13-18(27)25-10-6-9-17(25)20(29)31-3/h4-5,7-8,17H,6,9-14H2,1-3H3/t17-,22?/m0/s1
• InChIKey: LWQNJPDBIAPGTR-LBOXEOMUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.50198
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.264651
• LogD (pH = 7.4): -0.517795
• Log P: 0.63072306
• 摩尔折射率: 110.6061 cm^3
• 极化性: 42.882545 Å^3
• 极化表面积: 87.23 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.96
• LOG S: -2.54
• 极化表面积: 87.23 Å^2
• 可自由旋转的化学键: 6