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

• ChemBase编号: 402270
• 分子式: C24H29N3O4
• 平均质量: 423.50476
• 单一同位素质量: 423.21580642
• SMILES: C1(C(=O)N(C(=O)C1)CCCOc1cnccc1)(CC(=O)N(C(C)C)C)c1ccccc1
• Canonical SMILES: CN(C(=O)CC1(CC(=O)N(C1=O)CCCOc1cccnc1)c1ccccc1)C(C)C
• InChI: InChI=1S/C24H29N3O4/c1-18(2)26(3)21(28)15-24(19-9-5-4-6-10-19)16-22(29)27(23(24)30)13-8-14-31-20-11-7-12-25-17-20/h4-7,9-12,17-18H,8,13-16H2,1-3H3
• InChIKey: YUHBPYNOHBQTLP-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-(propan-2-yl)acetamide
• IUPAC传统名: 2-{2,5-dioxo-3-phenyl-1-[3-(pyridin-3-yloxy)propyl]pyrrolidin-3-yl}-N-isopropyl-N-methylacetamide
• 别名: 2-{2,5-dioxo-3-phenyl-1-[3-(3-pyridinyloxy)propyl]-3-pyrrolidinyl}-N-isopropyl-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 18.607105
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4176075
• LogD (pH = 7.4): 1.486493
• Log P: 1.4874654
• 摩尔折射率: 116.6587 cm^3
• 极化性: 45.409218 Å^3
• 极化表面积: 79.81 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: 5
• 质子供体: 0
• Log P: 2.75
• LOG S: -4.28
• 极化表面积: 79.81 Å^2
• 可自由旋转的化学键: 8