3-(4-{2-[3-(2-methylphenyl)-2,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]acetyl}piperazin-1-yl)propanamide

• ChemBase编号: 426316
• 分子式: C26H31N5O4
• 平均质量: 477.55544
• 单一同位素质量: 477.2376045
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1CCN(CCC(=O)N)CC1)c1c(C)cccc1)Cc1cnccc1
• Canonical SMILES: NC(=O)CCN1CCN(CC1)C(=O)CC1(CC(=O)N(C1=O)Cc1cccnc1)c1ccccc1C
• InChI: InChI=1S/C26H31N5O4/c1-19-5-2-3-7-21(19)26(15-23(33)30-13-11-29(12-14-30)10-8-22(27)32)16-24(34)31(25(26)35)18-20-6-4-9-28-17-20/h2-7,9,17H,8,10-16,18H2,1H3,(H2,27,32)
• InChIKey: ZXZVNMXDRJRIAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-{2-[3-(2-methylphenyl)-2,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]acetyl}piperazin-1-yl)propanamide
• IUPAC传统名: 3-(4-{2-[3-(2-methylphenyl)-2,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]acetyl}piperazin-1-yl)propanamide
• 别名: 3-(4-{[3-(2-methylphenyl)-2,5-dioxo-1-(3-pyridinylmethyl)-3-pyrrolidinyl]acetyl}-1-piperazinyl)propanamide

理论计算性质

JChem

• Acid pKa: 16.283842
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.8644365
• LogD (pH = 7.4): -0.25052038
• Log P: 0.003140565
• 摩尔折射率: 130.3838 cm^3
• 极化性: 50.35411 Å^3
• 极化表面积: 116.91 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: 1
• Log P: 1.08
• LOG S: -1.85
• 极化表面积: 116.91 Å^2
• 可自由旋转的化学键: 8