2-{2,5-dioxo-3-phenyl-1-[3-(pyridin-3-yloxy)propyl]pyrrolidin-3-yl}-N-methyl-N-(oxolan-3-yl)acetamide

• ChemBase编号: 567982
• 分子式: C25H29N3O5
• 平均质量: 451.51486
• 单一同位素质量: 451.21072104
• SMILES: C1(C(=O)N(C(=O)C1)CCCOc1cnccc1)(CC(=O)N(C1CCOC1)C)c1ccccc1
• Canonical SMILES: CN(C(=O)CC1(CC(=O)N(C1=O)CCCOc1cccnc1)c1ccccc1)C1CCOC1
• InChI: InChI=1S/C25H29N3O5/c1-27(20-10-14-32-18-20)22(29)15-25(19-7-3-2-4-8-19)16-23(30)28(24(25)31)12-6-13-33-21-9-5-11-26-17-21/h2-5,7-9,11,17,20H,6,10,12-16,18H2,1H3
• InChIKey: WCASZNWDXOYJRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2,5-dioxo-3-phenyl-1-[3-(pyridin-3-yloxy)propyl]pyrrolidin-3-yl}-N-methyl-N-(oxolan-3-yl)acetamide
• IUPAC传统名: 2-{2,5-dioxo-3-phenyl-1-[3-(pyridin-3-yloxy)propyl]pyrrolidin-3-yl}-N-methyl-N-(oxolan-3-yl)acetamide
• 别名: 2-{2,5-dioxo-3-phenyl-1-[3-(3-pyridinyloxy)propyl]-3-pyrrolidinyl}-N-methyl-N-(tetrahydro-3-furanyl)acetamide

理论计算性质

JChem

• Acid pKa: 18.607103
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.5454509
• LogD (pH = 7.4): 0.6143364
• Log P: 0.61530876
• 摩尔折射率: 121.1014 cm^3
• 极化性: 47.23445 Å^3
• 极化表面积: 89.04 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.25
• LOG S: -3.36
• 极化表面积: 89.04 Å^2
• 可自由旋转的化学键: 9