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

• ChemBase编号: 428395
• 分子式: C28H36N4O4
• 平均质量: 492.60984
• 单一同位素质量: 492.27365565
• SMILES: C1(C(=O)N(C(=O)C1)CCCOc1cnccc1)(CC(=O)N1[C@H](CN(CC1)C)C(C)C)c1ccccc1
• Canonical SMILES: CN1CCN([C@H](C1)C(C)C)C(=O)CC1(CC(=O)N(C1=O)CCCOc1cccnc1)c1ccccc1
• InChI: InChI=1S/C28H36N4O4/c1-21(2)24-20-30(3)14-15-31(24)25(33)17-28(22-9-5-4-6-10-22)18-26(34)32(27(28)35)13-8-16-36-23-11-7-12-29-19-23/h4-7,9-12,19,21,24H,8,13-18,20H2,1-3H3/t24-,28?/m1/s1
• InChIKey: YKYFKWFRDHCRPL-RIBGEGAISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.607098
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.37153623
• LogD (pH = 7.4): 1.3983454
• Log P: 1.8652722
• 摩尔折射率: 136.9558 cm^3
• 极化性: 53.56978 Å^3
• 极化表面积: 83.05 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.89
• LOG S: -3.46
• 极化表面积: 83.05 Å^2
• 可自由旋转的化学键: 8