2-[1'-(2-ethylpyrimidine-5-carbonyl)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-1-yl]acetamide

• ChemBase编号: 460196
• 分子式: C20H21N5O3
• 平均质量: 379.41244
• 单一同位素质量: 379.16443956
• SMILES: C12(C(=O)N(c3c1cccc3)CC(=O)N)CN(C(=O)c1cnc(nc1)CC)CC2
• Canonical SMILES: CCc1ncc(cn1)C(=O)N1CCC2(C1)c1ccccc1N(C2=O)CC(=O)N
• InChI: InChI=1S/C20H21N5O3/c1-2-17-22-9-13(10-23-17)18(27)24-8-7-20(12-24)14-5-3-4-6-15(14)25(19(20)28)11-16(21)26/h3-6,9-10H,2,7-8,11-12H2,1H3,(H2,21,26)
• InChIKey: HRIIUZLQYNAGPF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.254448
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.0781405
• LogD (pH = 7.4): 0.078152604
• Log P: 0.07815276
• 摩尔折射率: 102.3103 cm^3
• 极化性: 38.459763 Å^3
• 极化表面积: 109.49 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: 5
• 质子供体: 1
• Log P: -0.66
• LOG S: -2.71
• 极化表面积: 109.49 Å^2
• 可自由旋转的化学键: 4