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

• ChemBase编号: 406483
• 分子式: C24H35N3O5
• 平均质量: 445.5518
• 单一同位素质量: 445.25767124
• SMILES: C1(C(=O)N(C(=O)C1)CCOC)(CC(=O)N1[C@H](CN(CC1)C)C(C)C)c1c(OC)cccc1
• Canonical SMILES: COCCN1C(=O)CC(C1=O)(CC(=O)N1CCN(C[C@@H]1C(C)C)C)c1ccccc1OC
• InChI: InChI=1S/C24H35N3O5/c1-17(2)19-16-25(3)10-11-26(19)21(28)14-24(18-8-6-7-9-20(18)32-5)15-22(29)27(23(24)30)12-13-31-4/h6-9,17,19H,10-16H2,1-5H3/t19-,24?/m1/s1
• InChIKey: UMDSYRMLSIBJHC-PHSANKKPSA-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-(propan-2-yl)piperazin-1-yl]-2-oxoethyl}pyrrolidine-2,5-dione
• IUPAC传统名: 3-{2-[(2S)-2-isopropyl-4-methylpiperazin-1-yl]-2-oxoethyl}-1-(2-methoxyethyl)-3-(2-methoxyphenyl)pyrrolidine-2,5-dione
• 别名: 3-{2-[(2S)-2-isopropyl-4-methyl-1-piperazinyl]-2-oxoethyl}-1-(2-methoxyethyl)-3-(2-methoxyphenyl)-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.503405
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.9926622
• LogD (pH = 7.4): 0.708334
• Log P: 1.1742885
• 摩尔折射率: 121.2018 cm^3
• 极化性: 47.4245 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: 2.58
• LOG S: -1.64
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 5