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

• ChemBase编号: 333052
• 分子式: C26H27N3O4S
• 平均质量: 477.57528
• 单一同位素质量: 477.17222736
• SMILES: C1(C(=O)N(C(=O)C1)CCCOc1cnccc1)(CC(=O)N(Cc1cscc1)C)c1ccccc1
• Canonical SMILES: CN(C(=O)CC1(CC(=O)N(C1=O)CCCOc1cccnc1)c1ccccc1)Cc1ccsc1
• InChI: InChI=1S/C26H27N3O4S/c1-28(18-20-10-14-34-19-20)23(30)15-26(21-7-3-2-4-8-21)16-24(31)29(25(26)32)12-6-13-33-22-9-5-11-27-17-22/h2-5,7-11,14,17,19H,6,12-13,15-16,18H2,1H3
• InChIKey: XQWURYUNDIOLEN-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-(thiophen-3-ylmethyl)acetamide
• IUPAC传统名: 2-{2,5-dioxo-3-phenyl-1-[3-(pyridin-3-yloxy)propyl]pyrrolidin-3-yl}-N-methyl-N-(thiophen-3-ylmethyl)acetamide
• 别名: 2-{2,5-dioxo-3-phenyl-1-[3-(3-pyridinyloxy)propyl]-3-pyrrolidinyl}-N-methyl-N-(3-thienylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 18.607103
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1491396
• LogD (pH = 7.4): 2.218025
• Log P: 2.2189975
• 摩尔折射率: 129.2097 cm^3
• 极化性: 49.979343 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: 3.28
• LOG S: -5.11
• 极化表面积: 79.81 Å^2
• 可自由旋转的化学键: 10