1-(4-methylphenyl)-4-[1-(2-methylpropyl)-5-oxopyrrolidine-3-carbonyl]piperazin-2-one

• ChemBase编号: 696752
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: C1(C(=O)N2CC(=O)N(CC2)c2ccc(cc2)C)CN(C(=O)C1)CC(C)C
• Canonical SMILES: CC(CN1CC(CC1=O)C(=O)N1CCN(C(=O)C1)c1ccc(cc1)C)C
• InChI: InChI=1S/C20H27N3O3/c1-14(2)11-22-12-16(10-18(22)24)20(26)21-8-9-23(19(25)13-21)17-6-4-15(3)5-7-17/h4-7,14,16H,8-13H2,1-3H3
• InChIKey: UIRPRYLJWIUMQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methylphenyl)-4-[1-(2-methylpropyl)-5-oxopyrrolidine-3-carbonyl]piperazin-2-one
• IUPAC传统名: 1-(4-methylphenyl)-4-[1-(2-methylpropyl)-5-oxopyrrolidine-3-carbonyl]piperazin-2-one
• 别名: 4-[(1-isobutyl-5-oxo-3-pyrrolidinyl)carbonyl]-1-(4-methylphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.3056555
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0256791
• LogD (pH = 7.4): 1.0256791
• Log P: 1.0256791
• 摩尔折射率: 99.1503 cm^3
• 极化性: 38.200985 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.55
• LOG S: -3.13
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 4