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

• ChemBase编号: 387724
• 分子式: C19H21FN2O5
• 平均质量: 376.3788432
• 单一同位素质量: 376.14345
• SMILES: C1(C(=O)N(C(=O)C1)C)(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)C)c1cccc(c1)F
• InChI: InChI=1S/C19H21FN2O5/c1-21-15(23)10-19(18(21)26,12-5-3-6-13(20)9-12)11-16(24)22-8-4-7-14(22)17(25)27-2/h3,5-6,9,14H,4,7-8,10-11H2,1-2H3/t14-,19?/m0/s1
• InChIKey: HDHVXZYWLCCGGG-KTQQKIMGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.63418
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6120785
• LogD (pH = 7.4): 0.61207855
• Log P: 0.61207855
• 摩尔折射率: 92.587 cm^3
• 极化性: 35.87665 Å^3
• 极化表面积: 83.99 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.43
• LOG S: -3.58
• 极化表面积: 83.99 Å^2
• 可自由旋转的化学键: 4