3-(4-methoxyphenyl)-1-(3-methylbutyl)-3-[2-oxo-2-(3-oxopiperazin-1-yl)ethyl]pyrrolidine-2,5-dione

• ChemBase编号: 382509
• 分子式: C22H29N3O5
• 平均质量: 415.48276
• 单一同位素质量: 415.21072104
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1CC(=O)NCC1)c1ccc(cc1)OC)CCC(C)C
• Canonical SMILES: COc1ccc(cc1)C1(CC(=O)N(C1=O)CCC(C)C)CC(=O)N1CCNC(=O)C1
• InChI: InChI=1S/C22H29N3O5/c1-15(2)8-10-25-20(28)13-22(21(25)29,16-4-6-17(30-3)7-5-16)12-19(27)24-11-9-23-18(26)14-24/h4-7,15H,8-14H2,1-3H3,(H,23,26)
• InChIKey: VFEXUDXZEAASBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methoxyphenyl)-1-(3-methylbutyl)-3-[2-oxo-2-(3-oxopiperazin-1-yl)ethyl]pyrrolidine-2,5-dione
• IUPAC传统名: 3-(4-methoxyphenyl)-1-(3-methylbutyl)-3-[2-oxo-2-(3-oxopiperazin-1-yl)ethyl]pyrrolidine-2,5-dione
• 别名: 3-(4-methoxyphenyl)-1-(3-methylbutyl)-3-[2-oxo-2-(3-oxo-1-piperazinyl)ethyl]-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 13.736249
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.4041841
• LogD (pH = 7.4): 0.40418395
• Log P: 0.40418413
• 摩尔折射率: 109.9505 cm^3
• 极化性: 42.76091 Å^3
• 极化表面积: 96.02 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: 5
• 质子供体: 1
• Log P: 2.4
• LOG S: -2.47
• 极化表面积: 96.02 Å^2
• 可自由旋转的化学键: 5