2-[1'-(2,4-dimethylpyrimidine-5-carbonyl)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-1-yl]acetamide

• ChemBase编号: 455607
• 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)c1c(nc(nc1)C)C)CC2
• Canonical SMILES: NC(=O)CN1c2ccccc2C2(C1=O)CCN(C2)C(=O)c1cnc(nc1C)C
• InChI: InChI=1S/C20H21N5O3/c1-12-14(9-22-13(2)23-12)18(27)24-8-7-20(11-24)15-5-3-4-6-16(15)25(19(20)28)10-17(21)26/h3-6,9H,7-8,10-11H2,1-2H3,(H2,21,26)
• InChIKey: BWNVQGGUEWTELT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1'-(2,4-dimethylpyrimidine-5-carbonyl)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-1-yl]acetamide
• IUPAC传统名: 2-[1'-(2,4-dimethylpyrimidine-5-carbonyl)-2-oxospiro[indole-3,3'-pyrrolidine]-1-yl]acetamide
• 别名: 2-[1'-[(2,4-dimethyl-5-pyrimidinyl)carbonyl]-2-oxospiro[indole-3,3'-pyrrolidin]-1(2H)-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.27058
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.3703437
• LogD (pH = 7.4): -0.3700925
• Log P: -0.3700893
• 摩尔折射率: 102.2749 cm^3
• 极化性: 38.38527 Å^3
• 极化表面积: 109.49 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: 5
• 质子供体: 1
• Log P: -0.73
• LOG S: -2.65
• 极化表面积: 109.49 Å^2
• 可自由旋转的化学键: 3