3-(2-{2-azabicyclo[2.2.1]heptan-2-yl}-2-oxoethyl)-3-phenyl-1-(pyridin-4-ylmethyl)pyrrolidine-2,5-dione

• ChemBase编号: 438195
• 分子式: C24H25N3O3
• 平均质量: 403.4736
• 单一同位素质量: 403.18959168
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1C2CC(C1)CC2)c1ccccc1)Cc1ccncc1
• Canonical SMILES: O=C1CC(C(=O)N1Cc1ccncc1)(CC(=O)N1CC2CC1CC2)c1ccccc1
• InChI: InChI=1S/C24H25N3O3/c28-21(26-16-18-6-7-20(26)12-18)13-24(19-4-2-1-3-5-19)14-22(29)27(23(24)30)15-17-8-10-25-11-9-17/h1-5,8-11,18,20H,6-7,12-16H2
• InChIKey: AKJOYSDGFXTEDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{2-azabicyclo[2.2.1]heptan-2-yl}-2-oxoethyl)-3-phenyl-1-(pyridin-4-ylmethyl)pyrrolidine-2,5-dione
• IUPAC传统名: 3-(2-{2-azabicyclo[2.2.1]heptan-2-yl}-2-oxoethyl)-3-phenyl-1-(pyridin-4-ylmethyl)pyrrolidine-2,5-dione
• 别名: 3-[2-(2-azabicyclo[2.2.1]hept-2-yl)-2-oxoethyl]-3-phenyl-1-(4-pyridinylmethyl)-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.56665
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4266689
• LogD (pH = 7.4): 1.5345024
• Log P: 1.5361193
• 摩尔折射率: 111.2385 cm^3
• 极化性: 43.265926 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: 1.54
• LOG S: -4.08
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 5