3-{2-[2-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]-2-oxoethyl}-3-phenyl-1-[2-(pyridin-2-yl)ethyl]pyrrolidine-2,5-dione

• ChemBase编号: 461817
• 分子式: C28H31N5O3
• 平均质量: 485.57744
• 单一同位素质量: 485.24268988
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1C(c2n(ccn2)C)CCCC1)c1ccccc1)CCc1ncccc1
• Canonical SMILES: O=C1CC(C(=O)N1CCc1ccccn1)(CC(=O)N1CCCCC1c1nccn1C)c1ccccc1
• InChI: InChI=1S/C28H31N5O3/c1-31-18-15-30-26(31)23-12-6-8-16-32(23)24(34)19-28(21-9-3-2-4-10-21)20-25(35)33(27(28)36)17-13-22-11-5-7-14-29-22/h2-5,7,9-11,14-15,18,23H,6,8,12-13,16-17,19-20H2,1H3
• InChIKey: ITIRILUINARQMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[2-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]-2-oxoethyl}-3-phenyl-1-[2-(pyridin-2-yl)ethyl]pyrrolidine-2,5-dione
• IUPAC传统名: 3-{2-[2-(1-methylimidazol-2-yl)piperidin-1-yl]-2-oxoethyl}-3-phenyl-1-[2-(pyridin-2-yl)ethyl]pyrrolidine-2,5-dione
• 别名: 3-{2-[2-(1-methyl-1H-imidazol-2-yl)-1-piperidinyl]-2-oxoethyl}-3-phenyl-1-[2-(2-pyridinyl)ethyl]-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.604523
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.467089
• LogD (pH = 7.4): 2.0027103
• Log P: 2.0181987
• 摩尔折射率: 134.5419 cm^3
• 极化性: 52.166546 Å^3
• 极化表面积: 88.4 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.38
• LOG S: -5.28
• 极化表面积: 88.4 Å^2
• 可自由旋转的化学键: 7