3-(3-fluorophenyl)-3-{2-[(2S)-4-methyl-2-(propan-2-yl)piperazin-1-yl]-2-oxoethyl}-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione

• ChemBase编号: 560067
• 分子式: C26H31FN4O3
• 平均质量: 466.5477432
• 单一同位素质量: 466.23801909
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1[C@H](CN(CC1)C)C(C)C)c1cc(F)ccc1)Cc1cnccc1
• Canonical SMILES: CN1CCN([C@H](C1)C(C)C)C(=O)CC1(CC(=O)N(C1=O)Cc1cccnc1)c1cccc(c1)F
• InChI: InChI=1S/C26H31FN4O3/c1-18(2)22-17-29(3)10-11-30(22)23(32)13-26(20-7-4-8-21(27)12-20)14-24(33)31(25(26)34)16-19-6-5-9-28-15-19/h4-9,12,15,18,22H,10-11,13-14,16-17H2,1-3H3/t22-,26?/m1/s1
• InChIKey: RPLXEMKGRISWLO-FPSALIRRSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-fluorophenyl)-3-{2-[(2S)-4-methyl-2-(propan-2-yl)piperazin-1-yl]-2-oxoethyl}-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione
• IUPAC传统名: 3-(3-fluorophenyl)-3-{2-[(2S)-2-isopropyl-4-methylpiperazin-1-yl]-2-oxoethyl}-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione
• 别名: 3-(3-fluorophenyl)-3-{2-[(2S)-2-isopropyl-4-methyl-1-piperazinyl]-2-oxoethyl}-1-(3-pyridinylmethyl)-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.562887
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.21029113
• LogD (pH = 7.4): 1.5614815
• Log P: 2.0284379
• 摩尔折射率: 126.3672 cm^3
• 极化性: 48.87717 Å^3
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.03
• LOG S: -3.13
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 5