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

• ChemBase编号: 396510
• 分子式: C25H29N3O3
• 平均质量: 419.51606
• 单一同位素质量: 419.2208918
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1CCCCCCC1)c1ccccc1)Cc1cnccc1
• Canonical SMILES: O=C1CC(C(=O)N1Cc1cccnc1)(CC(=O)N1CCCCCCC1)c1ccccc1
• InChI: InChI=1S/C25H29N3O3/c29-22(27-14-7-2-1-3-8-15-27)16-25(21-11-5-4-6-12-21)17-23(30)28(24(25)31)19-20-10-9-13-26-18-20/h4-6,9-13,18H,1-3,7-8,14-17,19H2
• InChIKey: ZOKPHGMRAAWPGJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.566202
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.402271
• LogD (pH = 7.4): 2.4730477
• Log P: 2.4740496
• 摩尔折射率: 118.0303 cm^3
• 极化性: 45.832382 Å^3
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.91
• LOG S: -4.92
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 5