3-(cyclopropylmethyl)-5-[(4-fluorophenyl)methyl]-5-[1-(2-methylfuran-3-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione

• ChemBase编号: 315365
• 分子式: C25H28FN3O4
• 平均质量: 453.5059232
• 单一同位素质量: 453.20638461
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)c2c(occ2)C)CC1)Cc1ccc(F)cc1)CC1CC1
• Canonical SMILES: Fc1ccc(cc1)CC1(NC(=O)N(C1=O)CC1CC1)C1CCN(CC1)C(=O)c1ccoc1C
• InChI: InChI=1S/C25H28FN3O4/c1-16-21(10-13-33-16)22(30)28-11-8-19(9-12-28)25(14-17-4-6-20(26)7-5-17)23(31)29(24(32)27-25)15-18-2-3-18/h4-7,10,13,18-19H,2-3,8-9,11-12,14-15H2,1H3,(H,27,32)
• InChIKey: WBEDEQYGAWGJOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(cyclopropylmethyl)-5-[(4-fluorophenyl)methyl]-5-[1-(2-methylfuran-3-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione
• IUPAC传统名: 3-(cyclopropylmethyl)-5-[(4-fluorophenyl)methyl]-5-[1-(2-methylfuran-3-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione
• 别名: 3-(cyclopropylmethyl)-5-(4-fluorobenzyl)-5-[1-(2-methyl-3-furoyl)-4-piperidinyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.554795
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.906062
• LogD (pH = 7.4): 2.9057653
• Log P: 2.906066
• 摩尔折射率: 120.0527 cm^3
• 极化性: 45.305336 Å^3
• 极化表面积: 82.86 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: 1
• Log P: 2.66
• LOG S: -5.22
• 极化表面积: 82.86 Å^2
• 可自由旋转的化学键: 6