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

• ChemBase编号: 553871
• 分子式: C26H29N3O4
• 平均质量: 447.52616
• 单一同位素质量: 447.21580642
• SMILES: C1(C(=O)N(C(=O)C1)CCCOc1cnccc1)(CC(=O)N1C2CC(C1)CC2)c1ccccc1
• Canonical SMILES: O=C(N1CC2CC1CC2)CC1(CC(=O)N(C1=O)CCCOc1cccnc1)c1ccccc1
• InChI: InChI=1S/C26H29N3O4/c30-23-15-26(20-6-2-1-3-7-20,16-24(31)29-18-19-9-10-21(29)14-19)25(32)28(23)12-5-13-33-22-8-4-11-27-17-22/h1-4,6-8,11,17,19,21H,5,9-10,12-16,18H2
• InChIKey: PIGYSKAOAMJDGD-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-[3-(pyridin-3-yloxy)propyl]pyrrolidine-2,5-dione
• IUPAC传统名: 3-(2-{2-azabicyclo[2.2.1]heptan-2-yl}-2-oxoethyl)-3-phenyl-1-[3-(pyridin-3-yloxy)propyl]pyrrolidine-2,5-dione
• 别名: 3-[2-(2-azabicyclo[2.2.1]hept-2-yl)-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4457976
• LogD (pH = 7.4): 1.5146831
• Log P: 1.5156555
• 摩尔折射率: 122.0435 cm^3
• 极化性: 47.63854 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: 2.55
• LOG S: -4.82
• 极化表面积: 79.81 Å^2
• 可自由旋转的化学键: 8