5-[(4-fluorophenyl)methyl]-5-[1-(pyrrolidine-1-sulfonyl)piperidin-4-yl]imidazolidine-2,4-dione

• ChemBase编号: 856730
• 分子式: C19H25FN4O4S
• 平均质量: 424.4896032
• 单一同位素质量: 424.15805452
• SMILES: S(=O)(=O)(N1CCC(C2(C(=O)NC(=O)N2)Cc2ccc(F)cc2)CC1)N1CCCC1
• Canonical SMILES: O=C1NC(=O)NC1(Cc1ccc(cc1)F)C1CCN(CC1)S(=O)(=O)N1CCCC1
• InChI: InChI=1S/C19H25FN4O4S/c20-16-5-3-14(4-6-16)13-19(17(25)21-18(26)22-19)15-7-11-24(12-8-15)29(27,28)23-9-1-2-10-23/h3-6,15H,1-2,7-13H2,(H2,21,22,25,26)
• InChIKey: GAEGIIYMXQCRCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(4-fluorophenyl)methyl]-5-[1-(pyrrolidine-1-sulfonyl)piperidin-4-yl]imidazolidine-2,4-dione
• IUPAC传统名: 5-[(4-fluorophenyl)methyl]-5-[1-(pyrrolidine-1-sulfonyl)piperidin-4-yl]imidazolidine-2,4-dione
• 别名: 5-(4-fluorobenzyl)-5-[1-(pyrrolidin-1-ylsulfonyl)piperidin-4-yl]imidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 9.874699
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.59994626
• LogD (pH = 7.4): 0.5985285
• Log P: 0.5999652
• 摩尔折射率: 104.5905 cm^3
• 极化性: 41.135128 Å^3
• 极化表面积: 98.82 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.21
• LOG S: -3.78
• 极化表面积: 98.82 Å^2
• 可自由旋转的化学键: 3