2-{2,5-dioxo-3-phenyl-1-[3-(pyridin-3-yloxy)propyl]pyrrolidin-3-yl}-N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]acetamide

• ChemBase编号: 513870
• 分子式: C27H31N5O4
• 平均质量: 489.56614
• 单一同位素质量: 489.2376045
• SMILES: C1(C(=O)N(C(=O)C1)CCCOc1cnccc1)(CC(=O)N(CCc1cn(nc1)C)C)c1ccccc1
• Canonical SMILES: Cn1ncc(c1)CCN(C(=O)CC1(CC(=O)N(C1=O)CCCOc1cccnc1)c1ccccc1)C
• InChI: InChI=1S/C27H31N5O4/c1-30(14-11-21-18-29-31(2)20-21)24(33)16-27(22-8-4-3-5-9-22)17-25(34)32(26(27)35)13-7-15-36-23-10-6-12-28-19-23/h3-6,8-10,12,18-20H,7,11,13-17H2,1-2H3
• InChIKey: UQCIYPBZEPVSTB-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-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]acetamide
• IUPAC传统名: 2-{2,5-dioxo-3-phenyl-1-[3-(pyridin-3-yloxy)propyl]pyrrolidin-3-yl}-N-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]acetamide
• 别名: 2-{2,5-dioxo-3-phenyl-1-[3-(3-pyridinyloxy)propyl]-3-pyrrolidinyl}-N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 18.607111
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.0851171
• LogD (pH = 7.4): 1.154103
• Log P: 1.1550767
• 摩尔折射率: 145.7623 cm^3
• 极化性: 51.73989 Å^3
• 极化表面积: 97.63 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.9
• LOG S: -5.33
• 极化表面积: 97.63 Å^2
• 可自由旋转的化学键: 11