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

• ChemBase编号: 447820
• 分子式: C28H29FN4O3
• 平均质量: 488.5532632
• 单一同位素质量: 488.22236903
• SMILES: N1(C(=O)C(NC1=O)(c1cnccc1)C1CCN(C(=O)[C@@H]2[C@H]3C=C[C@@H](C2)C3)CC1)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CN1C(=O)NC(C1=O)(C1CCN(CC1)C(=O)[C@H]1C[C@H]2C[C@@H]1C=C2)c1cccnc1
• InChI: InChI=1S/C28H29FN4O3/c29-23-7-4-18(5-8-23)17-33-26(35)28(31-27(33)36,22-2-1-11-30-16-22)21-9-12-32(13-10-21)25(34)24-15-19-3-6-20(24)14-19/h1-8,11,16,19-21,24H,9-10,12-15,17H2,(H,31,36)/t19-,20+,24+,28?/m1/s1
• InChIKey: AZOPLZSMNGAOPM-GHHHUGLVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 2.5656514
• Log P: 2.566971
• 摩尔折射率: 132.4906 cm^3
• 极化性: 50.479668 Å^3
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 10.303341
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5096998

Provided by Chembridge

• Log P: 1.48
• LOG S: -6.2
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1