3-(2,3-dihydro-1H-inden-2-yl)-5-{1-[(2E)-3-(2-fluorophenyl)prop-2-enoyl]piperidin-4-yl}-5-methylimidazolidine-2,4-dione

• ChemBase编号: 361497
• 分子式: C27H28FN3O3
• 平均质量: 461.5279232
• 单一同位素质量: 461.21146999
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)/C=C/c2c(F)cccc2)CC1)C)C1Cc2c(C1)cccc2
• Canonical SMILES: O=C(N1CCC(CC1)C1(C)NC(=O)N(C1=O)C1Cc2c(C1)cccc2)/C=C/c1ccccc1F
• InChI: InChI=1S/C27H28FN3O3/c1-27(25(33)31(26(34)29-27)22-16-19-7-2-3-8-20(19)17-22)21-12-14-30(15-13-21)24(32)11-10-18-6-4-5-9-23(18)28/h2-11,21-22H,12-17H2,1H3,(H,29,34)/b11-10+
• InChIKey: OGAMRRHLAADFIA-ZHACJKMWSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dihydro-1H-inden-2-yl)-5-{1-[(2E)-3-(2-fluorophenyl)prop-2-enoyl]piperidin-4-yl}-5-methylimidazolidine-2,4-dione
• IUPAC传统名: 3-(2,3-dihydro-1H-inden-2-yl)-5-{1-[(2E)-3-(2-fluorophenyl)prop-2-enoyl]piperidin-4-yl}-5-methylimidazolidine-2,4-dione
• 别名: 3-(2,3-dihydro-1H-inden-2-yl)-5-{1-[(2E)-3-(2-fluorophenyl)-2-propenoyl]-4-piperidinyl}-5-methyl-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.416385
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7474015
• LogD (pH = 7.4): 3.7473614
• Log P: 3.747403
• 摩尔折射率: 127.9217 cm^3
• 极化性: 48.482967 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.42
• LOG S: -7.75
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 4