3-(2-fluorophenyl)-1-methyl-3-{2-oxo-2-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]ethyl}pyrrolidine-2,5-dione

• ChemBase编号: 728742
• 分子式: C23H26FN3O3S
• 平均质量: 443.5342432
• 单一同位素质量: 443.16789093
• SMILES: C1(C(=O)N(C(=O)C1)C)(CC(=O)N1CCN(Cc2sccc2)CCC1)c1c(F)cccc1
• Canonical SMILES: O=C(N1CCCN(CC1)Cc1cccs1)CC1(CC(=O)N(C1=O)C)c1ccccc1F
• InChI: InChI=1S/C23H26FN3O3S/c1-25-20(28)14-23(22(25)30,18-7-2-3-8-19(18)24)15-21(29)27-10-5-9-26(11-12-27)16-17-6-4-13-31-17/h2-4,6-8,13H,5,9-12,14-16H2,1H3
• InChIKey: YBZOJPGTJUVGPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-fluorophenyl)-1-methyl-3-{2-oxo-2-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]ethyl}pyrrolidine-2,5-dione
• IUPAC传统名: 3-(2-fluorophenyl)-1-methyl-3-{2-oxo-2-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]ethyl}pyrrolidine-2,5-dione
• 别名: 3-(2-fluorophenyl)-1-methyl-3-{2-oxo-2-[4-(2-thienylmethyl)-1,4-diazepan-1-yl]ethyl}-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.542408
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.5382183
• LogD (pH = 7.4): 1.2242563
• Log P: 1.9148812
• 摩尔折射率: 116.865 cm^3
• 极化性: 44.784824 Å^3
• 极化表面积: 60.93 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: 4
• 质子供体: 0
• Log P: 2.37
• LOG S: -3.58
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 5