1-[2-(dimethylamino)ethyl]-3-(2-fluorophenyl)-3-{2-[3-(1-methyl-1H-imidazole-2-carbonyl)piperidin-1-yl]-2-oxoethyl}pyrrolidine-2,5-dione

• ChemBase编号: 695354
• 分子式: C26H32FN5O4
• 平均质量: 497.5617832
• 单一同位素质量: 497.24383275
• SMILES: C1(C(=O)N(C(=O)C1)CCN(C)C)(CC(=O)N1CC(C(=O)c2n(ccn2)C)CCC1)c1c(F)cccc1
• Canonical SMILES: CN(CCN1C(=O)CC(C1=O)(CC(=O)N1CCCC(C1)C(=O)c1nccn1C)c1ccccc1F)C
• InChI: InChI=1S/C26H32FN5O4/c1-29(2)13-14-32-22(34)16-26(25(32)36,19-8-4-5-9-20(19)27)15-21(33)31-11-6-7-18(17-31)23(35)24-28-10-12-30(24)3/h4-5,8-10,12,18H,6-7,11,13-17H2,1-3H3
• InChIKey: HKKQNSULPNNSJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)ethyl]-3-(2-fluorophenyl)-3-{2-[3-(1-methyl-1H-imidazole-2-carbonyl)piperidin-1-yl]-2-oxoethyl}pyrrolidine-2,5-dione
• IUPAC传统名: 1-[2-(dimethylamino)ethyl]-3-(2-fluorophenyl)-3-{2-[3-(1-methylimidazole-2-carbonyl)piperidin-1-yl]-2-oxoethyl}pyrrolidine-2,5-dione
• 别名: 1-[2-(dimethylamino)ethyl]-3-(2-fluorophenyl)-3-(2-{3-[(1-methyl-1H-imidazol-2-yl)carbonyl]-1-piperidinyl}-2-oxoethyl)-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 15.693568
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.0564651
• LogD (pH = 7.4): -0.29362643
• Log P: 0.85510004
• 摩尔折射率: 131.8398 cm^3
• 极化性: 50.31744 Å^3
• 极化表面积: 95.82 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: 7
• 质子供体: 0
• Log P: 1.98
• LOG S: -3.17
• 极化表面积: 95.82 Å^2
• 可自由旋转的化学键: 7