5-{1-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]piperidin-4-yl}-5-[(3-fluorophenyl)methyl]-3-(2-methylpropyl)imidazolidine-2,4-dione

• ChemBase编号: 325873
• 分子式: C27H34FN3O3
• 平均质量: 467.5755632
• 单一同位素质量: 467.25842018
• SMILES: N1(C(=O)NC(C1=O)(Cc1cc(F)ccc1)C1CCN(C(=O)[C@H]2[C@H]3C=C[C@@H](C2)C3)CC1)CC(C)C
• Canonical SMILES: CC(CN1C(=O)NC(C1=O)(Cc1cccc(c1)F)C1CCN(CC1)C(=O)[C@@H]1C[C@H]2C[C@@H]1C=C2)C
• InChI: InChI=1S/C27H34FN3O3/c1-17(2)16-31-25(33)27(29-26(31)34,15-19-4-3-5-22(28)13-19)21-8-10-30(11-9-21)24(32)23-14-18-6-7-20(23)12-18/h3-7,13,17-18,20-21,23H,8-12,14-16H2,1-2H3,(H,29,34)/t18-,20+,23-,27?/m1/s1
• InChIKey: IEDHQNDBOBATER-AMORREPQSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]piperidin-4-yl}-5-[(3-fluorophenyl)methyl]-3-(2-methylpropyl)imidazolidine-2,4-dione
• IUPAC传统名: 5-{1-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]piperidin-4-yl}-5-[(3-fluorophenyl)methyl]-3-(2-methylpropyl)imidazolidine-2,4-dione
• 别名: 5-{1-[(1R*,2R*,4R*)-bicyclo[2.2.1]hept-5-en-2-ylcarbonyl]-4-piperidinyl}-5-(3-fluorobenzyl)-3-isobutyl-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.01297
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.593131
• LogD (pH = 7.4): 3.59303
• Log P: 3.5931346
• 摩尔折射率: 128.5341 cm^3
• 极化性: 49.149975 Å^3
• 极化表面积: 69.72 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: 3
• 质子供体: 1
• Log P: 2.95
• LOG S: -6.18
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 5