2-{2-oxo-1'-[2-(pyridin-3-yl)acetyl]-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-1-yl}acetamide

• ChemBase编号: 545338
• 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)Cc1cnccc1)CC2
• Canonical SMILES: NC(=O)CN1c2ccccc2C2(C1=O)CCN(C2)C(=O)Cc1cccnc1
• InChI: InChI=1S/C20H20N4O3/c21-17(25)12-24-16-6-2-1-5-15(16)20(19(24)27)7-9-23(13-20)18(26)10-14-4-3-8-22-11-14/h1-6,8,11H,7,9-10,12-13H2,(H2,21,25)
• InChIKey: PCUBZTVINOYLFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-oxo-1'-[2-(pyridin-3-yl)acetyl]-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-1-yl}acetamide
• IUPAC传统名: 2-{2-oxo-1'-[2-(pyridin-3-yl)acetyl]spiro[indole-3,3'-pyrrolidine]-1-yl}acetamide
• 别名: 2-[2-oxo-1'-(3-pyridinylacetyl)spiro[indole-3,3'-pyrrolidin]-1(2H)-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.59255
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5768722
• LogD (pH = 7.4): -0.4969851
• Log P: -0.49583825
• 摩尔折射率: 98.2892 cm^3
• 极化性: 37.7686 Å^3
• 极化表面积: 96.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.05
• LOG S: -1.91
• 极化表面积: 96.6 Å^2
• 可自由旋转的化学键: 4