5-[(4-fluorophenyl)methyl]-3-(oxolan-3-yl)-5-[1-(2,2,3,3-tetramethylcyclopropanecarbonyl)piperidin-4-yl]imidazolidine-2,4-dione

• ChemBase编号: 325539
• 分子式: C27H36FN3O4
• 平均质量: 485.5908432
• 单一同位素质量: 485.26898487
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)C2C(C2(C)C)(C)C)CC1)Cc1ccc(F)cc1)C1CCOC1
• Canonical SMILES: Fc1ccc(cc1)CC1(NC(=O)N(C1=O)C1COCC1)C1CCN(CC1)C(=O)C1C(C1(C)C)(C)C
• InChI: InChI=1S/C27H36FN3O4/c1-25(2)21(26(25,3)4)22(32)30-12-9-18(10-13-30)27(15-17-5-7-19(28)8-6-17)23(33)31(24(34)29-27)20-11-14-35-16-20/h5-8,18,20-21H,9-16H2,1-4H3,(H,29,34)
• InChIKey: DKOMIASZMWHHNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(4-fluorophenyl)methyl]-3-(oxolan-3-yl)-5-[1-(2,2,3,3-tetramethylcyclopropanecarbonyl)piperidin-4-yl]imidazolidine-2,4-dione
• IUPAC传统名: 5-[(4-fluorophenyl)methyl]-3-(oxolan-3-yl)-5-[1-(2,2,3,3-tetramethylcyclopropanecarbonyl)piperidin-4-yl]imidazolidine-2,4-dione
• 别名: 5-(4-fluorobenzyl)-3-(tetrahydro-3-furanyl)-5-{1-[(2,2,3,3-tetramethylcyclopropyl)carbonyl]-4-piperidinyl}-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.978013
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7866585
• LogD (pH = 7.4): 2.7865489
• Log P: 2.7866623
• 摩尔折射率: 128.8338 cm^3
• 极化性: 50.115345 Å^3
• 极化表面积: 78.95 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: 1
• Log P: 2.25
• LOG S: -4.46
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 5