2-[1'-(6-methylpyridine-2-carbonyl)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-1-yl]acetamide

• ChemBase编号: 828497
• 分子式: C20H20N4O3
• 平均质量: 364.3978
• 单一同位素质量: 364.15354052
• SMILES: C12(C(=O)N(c3c1cccc3)CC(=O)N)CN(C(=O)c1nc(ccc1)C)CC2
• Canonical SMILES: NC(=O)CN1c2ccccc2C2(C1=O)CCN(C2)C(=O)c1cccc(n1)C
• InChI: InChI=1S/C20H20N4O3/c1-13-5-4-7-15(22-13)18(26)23-10-9-20(12-23)14-6-2-3-8-16(14)24(19(20)27)11-17(21)25/h2-8H,9-12H2,1H3,(H2,21,25)
• InChIKey: GOHOBVKZMLJHJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1'-(6-methylpyridine-2-carbonyl)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-1-yl]acetamide
• IUPAC传统名: 2-[1'-(6-methylpyridine-2-carbonyl)-2-oxospiro[indole-3,3'-pyrrolidine]-1-yl]acetamide
• 别名: 2-[1'-[(6-methyl-2-pyridinyl)carbonyl]-2-oxospiro[indole-3,3'-pyrrolidin]-1(2H)-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.353473
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.041129444
• LogD (pH = 7.4): 0.041215774
• Log P: 0.04121687
• 摩尔折射率: 98.4573 cm^3
• 极化性: 37.490776 Å^3
• 极化表面积: 96.6 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.12
• LOG S: -3.27
• 极化表面积: 96.6 Å^2
• 可自由旋转的化学键: 3