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

• ChemBase编号: 427537
• 分子式: C26H28N4O4S
• 平均质量: 492.58992
• 单一同位素质量: 492.1831264
• SMILES: C1(C(=O)N(C(=O)C1)CCCOc1cnccc1)(CC(=O)N(Cc1nc(sc1)C)C)c1ccccc1
• Canonical SMILES: O=C(N(Cc1csc(n1)C)C)CC1(CC(=O)N(C1=O)CCCOc1cccnc1)c1ccccc1
• InChI: InChI=1S/C26H28N4O4S/c1-19-28-21(18-35-19)17-29(2)23(31)14-26(20-8-4-3-5-9-20)15-24(32)30(25(26)33)12-7-13-34-22-10-6-11-27-16-22/h3-6,8-11,16,18H,7,12-15,17H2,1-2H3
• InChIKey: KAEOHUBHSDORPT-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-methyl-1,3-thiazol-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-[(2-methyl-1,3-thiazol-4-yl)methyl]acetamide
• 别名: 2-{2,5-dioxo-3-phenyl-1-[3-(3-pyridinyloxy)propyl]-3-pyrrolidinyl}-N-methyl-N-[(2-methyl-1,3-thiazol-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): 1.2310447
• LogD (pH = 7.4): 1.3009001
• Log P: 1.3018849
• 摩尔折射率: 131.2308 cm^3
• 极化性: 50.881298 Å^3
• 极化表面积: 92.7 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: 6
• 质子供体: 0
• Log P: 2.48
• LOG S: -4.75
• 极化表面积: 92.7 Å^2
• 可自由旋转的化学键: 10