2-(4-{2-[1-cyclopentyl-3-(3-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]acetyl}piperazin-1-yl)-N,N-dimethylacetamide

• ChemBase编号: 434205
• 分子式: C26H36N4O5
• 平均质量: 484.58784
• 单一同位素质量: 484.26857027
• SMILES: C1(C(=O)N(C(=O)C1)C1CCCC1)(CC(=O)N1CCN(CC(=O)N(C)C)CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C1(CC(=O)N2CCN(CC2)CC(=O)N(C)C)CC(=O)N(C1=O)C1CCCC1
• InChI: InChI=1S/C26H36N4O5/c1-27(2)24(33)18-28-11-13-29(14-12-28)22(31)16-26(19-7-6-10-21(15-19)35-3)17-23(32)30(25(26)34)20-8-4-5-9-20/h6-7,10,15,20H,4-5,8-9,11-14,16-18H2,1-3H3
• InChIKey: JBQPZIZMXSPQQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{2-[1-cyclopentyl-3-(3-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]acetyl}piperazin-1-yl)-N,N-dimethylacetamide
• IUPAC传统名: 2-(4-{2-[1-cyclopentyl-3-(3-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]acetyl}piperazin-1-yl)-N,N-dimethylacetamide
• 别名: 2-(4-{[1-cyclopentyl-3-(3-methoxyphenyl)-2,5-dioxo-3-pyrrolidinyl]acetyl}-1-piperazinyl)-N,N-dimethylacetamide

理论计算性质

JChem

• Acid pKa: 18.57511
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.10430594
• LogD (pH = 7.4): 0.37882516
• Log P: 0.39028847
• 摩尔折射率: 130.8573 cm^3
• 极化性: 50.90933 Å^3
• 极化表面积: 90.47 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: 6
• 质子供体: 0
• Log P: 2.08
• LOG S: -2.35
• 极化表面积: 90.47 Å^2
• 可自由旋转的化学键: 6