1-(2-methoxyethyl)-3-(2-methoxyphenyl)-3-{2-[(2S)-4-methyl-2-phenylpiperazin-1-yl]-2-oxoethyl}pyrrolidine-2,5-dione

• ChemBase编号: 333967
• 分子式: C27H33N3O5
• 平均质量: 479.56802
• 单一同位素质量: 479.24202117
• SMILES: C1(C(=O)N(C(=O)C1)CCOC)(CC(=O)N1[C@H](CN(CC1)C)c1ccccc1)c1c(OC)cccc1
• Canonical SMILES: COCCN1C(=O)CC(C1=O)(CC(=O)N1CCN(C[C@@H]1c1ccccc1)C)c1ccccc1OC
• InChI: InChI=1S/C27H33N3O5/c1-28-13-14-29(22(19-28)20-9-5-4-6-10-20)24(31)17-27(21-11-7-8-12-23(21)35-3)18-25(32)30(26(27)33)15-16-34-2/h4-12,22H,13-19H2,1-3H3/t22-,27?/m1/s1
• InChIKey: MITRPKJJICJWJS-XVPAFAEQSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-3-(2-methoxyphenyl)-3-{2-[(2S)-4-methyl-2-phenylpiperazin-1-yl]-2-oxoethyl}pyrrolidine-2,5-dione
• IUPAC传统名: 1-(2-methoxyethyl)-3-(2-methoxyphenyl)-3-{2-[(2S)-4-methyl-2-phenylpiperazin-1-yl]-2-oxoethyl}pyrrolidine-2,5-dione
• 别名: 1-(2-methoxyethyl)-3-(2-methoxyphenyl)-3-{2-[(2S)-4-methyl-2-phenyl-1-piperazinyl]-2-oxoethyl}-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.503399
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.12597074
• LogD (pH = 7.4): 1.5031625
• Log P: 1.6544585
• 摩尔折射率: 132.0702 cm^3
• 极化性: 51.476746 Å^3
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.69
• LOG S: -2.25
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 6