2-{1'-[(2-ethylpyrimidin-5-yl)methyl]-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-1-yl}acetamide

• ChemBase编号: 677314
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: C12(C(=O)N(c3c1cccc3)CC(=O)N)CN(Cc1cnc(nc1)CC)CC2
• Canonical SMILES: CCc1ncc(cn1)CN1CCC2(C1)c1ccccc1N(C2=O)CC(=O)N
• InChI: InChI=1S/C20H23N5O2/c1-2-18-22-9-14(10-23-18)11-24-8-7-20(13-24)15-5-3-4-6-16(15)25(19(20)27)12-17(21)26/h3-6,9-10H,2,7-8,11-13H2,1H3,(H2,21,26)
• InChIKey: WOISSMUNWJBQPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1'-[(2-ethylpyrimidin-5-yl)methyl]-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-1-yl}acetamide
• IUPAC传统名: 2-{1'-[(2-ethylpyrimidin-5-yl)methyl]-2-oxospiro[indole-3,3'-pyrrolidine]-1-yl}acetamide
• 别名: 2-[1'-[(2-ethyl-5-pyrimidinyl)methyl]-2-oxospiro[indole-3,3'-pyrrolidin]-1(2H)-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.50434
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1680095
• LogD (pH = 7.4): -0.3914357
• Log P: 0.7612873
• 摩尔折射率: 101.9812 cm^3
• 极化性: 38.94479 Å^3
• 极化表面积: 92.42 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.06
• LOG S: -3.12
• 极化表面积: 92.42 Å^2
• 可自由旋转的化学键: 5