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

• ChemBase编号: 527878
• 分子式: C26H29N5O4
• 平均质量: 475.53956
• 单一同位素质量: 475.22195443
• SMILES: C1(C(=O)N(C(=O)C1)CCCOc1cnccc1)(CC(=O)N(Cc1cn(nc1)C)C)c1ccccc1
• Canonical SMILES: Cn1ncc(c1)CN(C(=O)CC1(CC(=O)N(C1=O)CCCOc1cccnc1)c1ccccc1)C
• InChI: InChI=1S/C26H29N5O4/c1-29(18-20-16-28-30(2)19-20)23(32)14-26(21-8-4-3-5-9-21)15-24(33)31(25(26)34)12-7-13-35-22-10-6-11-27-17-22/h3-6,8-11,16-17,19H,7,12-15,18H2,1-2H3
• InChIKey: DNKMLLXRZVLMIC-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-[(1-methyl-1H-pyrazol-4-yl)methyl]acetamide
• IUPAC传统名: 2-{2,5-dioxo-3-phenyl-1-[3-(pyridin-3-yloxy)propyl]pyrrolidin-3-yl}-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]acetamide
• 别名: 2-{2,5-dioxo-3-phenyl-1-[3-(3-pyridinyloxy)propyl]-3-pyrrolidinyl}-N-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]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): 0.7964775
• LogD (pH = 7.4): 0.86544216
• Log P: 0.86641556
• 摩尔折射率: 141.0073 cm^3
• 极化性: 49.900864 Å^3
• 极化表面积: 97.63 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.75
• LOG S: -4.68
• 极化表面积: 97.63 Å^2
• 可自由旋转的化学键: 10