3-[2-(azocan-1-yl)-2-oxoethyl]-3-phenyl-1-[3-(pyridin-3-yloxy)propyl]pyrrolidine-2,5-dione

• ChemBase编号: 402007
• 分子式: C27H33N3O4
• 平均质量: 463.56862
• 单一同位素质量: 463.24710655
• SMILES: C1(C(=O)N(C(=O)C1)CCCOc1cnccc1)(CC(=O)N1CCCCCCC1)c1ccccc1
• Canonical SMILES: O=C(N1CCCCCCC1)CC1(CC(=O)N(C1=O)CCCOc1cccnc1)c1ccccc1
• InChI: InChI=1S/C27H33N3O4/c31-24(29-15-7-2-1-3-8-16-29)19-27(22-11-5-4-6-12-22)20-25(32)30(26(27)33)17-10-18-34-23-13-9-14-28-21-23/h4-6,9,11-14,21H,1-3,7-8,10,15-20H2
• InChIKey: ZHTVVUSEHCYFAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(azocan-1-yl)-2-oxoethyl]-3-phenyl-1-[3-(pyridin-3-yloxy)propyl]pyrrolidine-2,5-dione
• IUPAC传统名: 3-[2-(azocan-1-yl)-2-oxoethyl]-3-phenyl-1-[3-(pyridin-3-yloxy)propyl]pyrrolidine-2,5-dione
• 别名: 3-[2-(1-azocanyl)-2-oxoethyl]-3-phenyl-1-[3-(3-pyridinyloxy)propyl]-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.607105
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3837278
• LogD (pH = 7.4): 2.4526134
• Log P: 2.4535859
• 摩尔折射率: 128.8353 cm^3
• 极化性: 50.201923 Å^3
• 极化表面积: 79.81 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: 5
• 质子供体: 0
• Log P: 3.91
• LOG S: -5.6
• 极化表面积: 79.81 Å^2
• 可自由旋转的化学键: 8