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

• ChemBase编号: 382408
• 分子式: C27H32FN3O3S
• 平均质量: 497.6246832
• 单一同位素质量: 497.21484112
• SMILES: C1(C(=O)N(C(=O)C1)C1CCCC1)(CC(=O)N1CCN(Cc2sccc2)CCC1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)C1(CC(=O)N2CCCN(CC2)Cc2cccs2)CC(=O)N(C1=O)C1CCCC1
• InChI: InChI=1S/C27H32FN3O3S/c28-21-7-3-6-20(16-21)27(18-25(33)31(26(27)34)22-8-1-2-9-22)17-24(32)30-12-5-11-29(13-14-30)19-23-10-4-15-35-23/h3-4,6-7,10,15-16,22H,1-2,5,8-9,11-14,17-19H2
• InChIKey: SUXRIXRMGKAKSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-3-(3-fluorophenyl)-3-{2-oxo-2-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]ethyl}pyrrolidine-2,5-dione
• IUPAC传统名: 1-cyclopentyl-3-(3-fluorophenyl)-3-{2-oxo-2-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]ethyl}pyrrolidine-2,5-dione
• 别名: 1-cyclopentyl-3-(3-fluorophenyl)-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: 18.574833
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.81648356
• LogD (pH = 7.4): 2.578958
• Log P: 3.269583
• 摩尔折射率: 133.2782 cm^3
• 极化性: 51.40149 Å^3
• 极化表面积: 60.93 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: 4
• 质子供体: 0
• Log P: 3.75
• LOG S: -5.41
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 6