3-(2-{6-azabicyclo[3.2.1]octan-6-yl}-2-oxoethyl)-3-phenyl-1-[3-(pyridin-3-yloxy)propyl]pyrrolidine-2,5-dione

• ChemBase编号: 693306
• 分子式: C27H31N3O4
• 平均质量: 461.55274
• 单一同位素质量: 461.23145649
• SMILES: C1(C(=O)N(C(=O)C1)CCCOc1cnccc1)(CC(=O)N1C2CC(C1)CCC2)c1ccccc1
• Canonical SMILES: O=C(N1CC2CC1CCC2)CC1(CC(=O)N(C1=O)CCCOc1cccnc1)c1ccccc1
• InChI: InChI=1S/C27H31N3O4/c31-24-16-27(21-8-2-1-3-9-21,17-25(32)30-19-20-7-4-10-22(30)15-20)26(33)29(24)13-6-14-34-23-11-5-12-28-18-23/h1-3,5,8-9,11-12,18,20,22H,4,6-7,10,13-17,19H2
• InChIKey: VXEICUVSVYCYRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{6-azabicyclo[3.2.1]octan-6-yl}-2-oxoethyl)-3-phenyl-1-[3-(pyridin-3-yloxy)propyl]pyrrolidine-2,5-dione
• IUPAC传统名: 3-(2-{6-azabicyclo[3.2.1]octan-6-yl}-2-oxoethyl)-3-phenyl-1-[3-(pyridin-3-yloxy)propyl]pyrrolidine-2,5-dione
• 别名: 3-[2-(6-azabicyclo[3.2.1]oct-6-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): 1.8903661
• LogD (pH = 7.4): 1.9592518
• Log P: 1.9602242
• 摩尔折射率: 126.6445 cm^3
• 极化性: 49.477097 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: 3.1
• LOG S: -5.05
• 极化表面积: 79.81 Å^2
• 可自由旋转的化学键: 8