3-[2-oxo-2-(pyrrolidin-1-yl)ethyl]-3-phenyl-1-(pyridin-4-ylmethyl)pyrrolidine-2,5-dione

• ChemBase编号: 343825
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1CCCC1)c1ccccc1)Cc1ccncc1
• Canonical SMILES: O=C1CC(C(=O)N1Cc1ccncc1)(CC(=O)N1CCCC1)c1ccccc1
• InChI: InChI=1S/C22H23N3O3/c26-19(24-12-4-5-13-24)14-22(18-6-2-1-3-7-18)15-20(27)25(21(22)28)16-17-8-10-23-11-9-17/h1-3,6-11H,4-5,12-16H2
• InChIKey: QZJNIZNHRXXMIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-oxo-2-(pyrrolidin-1-yl)ethyl]-3-phenyl-1-(pyridin-4-ylmethyl)pyrrolidine-2,5-dione
• IUPAC传统名: 3-[2-oxo-2-(pyrrolidin-1-yl)ethyl]-3-phenyl-1-(pyridin-4-ylmethyl)pyrrolidine-2,5-dione
• 别名: 3-[2-oxo-2-(1-pyrrolidinyl)ethyl]-3-phenyl-1-(4-pyridinylmethyl)-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.566656
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0308934
• LogD (pH = 7.4): 1.1387267
• Log P: 1.1403437
• 摩尔折射率: 104.2273 cm^3
• 极化性: 40.312317 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: 1.23
• LOG S: -3.56
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 5