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

• ChemBase编号: 843095
• 分子式: C22H27N3O5
• 平均质量: 413.46688
• 单一同位素质量: 413.19507098
• SMILES: C1(C(=O)N(C(=O)C1)C1CCCC1)(CC(=O)N1CC(=O)NCC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C1(CC(=O)N2CCNC(=O)C2)CC(=O)N(C1=O)C1CCCC1
• InChI: InChI=1S/C22H27N3O5/c1-30-17-8-4-5-15(11-17)22(12-19(27)24-10-9-23-18(26)14-24)13-20(28)25(21(22)29)16-6-2-3-7-16/h4-5,8,11,16H,2-3,6-7,9-10,12-14H2,1H3,(H,23,26)
• InChIKey: SXXFCBDHWDRHEO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.557987
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.14796786
• LogD (pH = 7.4): 0.14796762
• Log P: 0.14796789
• 摩尔折射率: 107.9415 cm^3
• 极化性: 42.044357 Å^3
• 极化表面积: 96.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.8
• LOG S: -2.57
• 极化表面积: 96.02 Å^2
• 可自由旋转的化学键: 4