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

• ChemBase编号: 554980
• 分子式: C27H29N3O4S
• 平均质量: 491.60186
• 单一同位素质量: 491.18787742
• SMILES: C1(C(=O)N(C(=O)C1)CCCOc1cnccc1)(CC(=O)N(C(c1sccc1)C)C)c1ccccc1
• Canonical SMILES: O=C(N(C(c1cccs1)C)C)CC1(CC(=O)N(C1=O)CCCOc1cccnc1)c1ccccc1
• InChI: InChI=1S/C27H29N3O4S/c1-20(23-12-7-16-35-23)29(2)24(31)17-27(21-9-4-3-5-10-21)18-25(32)30(26(27)33)14-8-15-34-22-11-6-13-28-19-22/h3-7,9-13,16,19-20H,8,14-15,17-18H2,1-2H3
• InChIKey: AFYDONUTMOKIST-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-(thiophen-2-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-[1-(thiophen-2-yl)ethyl]acetamide
• 别名: 2-{2,5-dioxo-3-phenyl-1-[3-(3-pyridinyloxy)propyl]-3-pyrrolidinyl}-N-methyl-N-[1-(2-thienyl)ethyl]acetamide

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): 2.6981542
• LogD (pH = 7.4): 2.7670395
• Log P: 2.7680118
• 摩尔折射率: 133.4126 cm^3
• 极化性: 51.819366 Å^3
• 极化表面积: 79.81 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: 5
• 质子供体: 0
• Log P: 3.59
• LOG S: -5.26
• 极化表面积: 79.81 Å^2
• 可自由旋转的化学键: 10