2-(2-oxo-1'-{1H-pyrrolo[2,3-b]pyridin-6-yl}-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-1-yl)acetamide

• ChemBase编号: 699361
• 分子式: C20H19N5O2
• 平均质量: 361.39716
• 单一同位素质量: 361.15387487
• SMILES: C12(C(=O)N(c3c1cccc3)CC(=O)N)CN(c1nc3[nH]ccc3cc1)CC2
• Canonical SMILES: NC(=O)CN1c2ccccc2C2(C1=O)CCN(C2)c1ccc2c(n1)[nH]cc2
• InChI: InChI=1S/C20H19N5O2/c21-16(26)11-25-15-4-2-1-3-14(15)20(19(25)27)8-10-24(12-20)17-6-5-13-7-9-22-18(13)23-17/h1-7,9H,8,10-12H2,(H2,21,26)(H,22,23)
• InChIKey: WXZQSFLYFSPEOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-oxo-1'-{1H-pyrrolo[2,3-b]pyridin-6-yl}-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-1-yl)acetamide
• IUPAC传统名: 2-(2-oxo-1'-{1H-pyrrolo[2,3-b]pyridin-6-yl}spiro[indole-3,3'-pyrrolidine]-1-yl)acetamide
• 别名: 2-[2-oxo-1'-(1H-pyrrolo[2,3-b]pyridin-6-yl)spiro[indole-3,3'-pyrrolidin]-1(2H)-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.262296
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8555716
• LogD (pH = 7.4): 1.3805629
• Log P: 1.3947294
• 摩尔折射率: 101.1472 cm^3
• 极化性: 38.539295 Å^3
• 极化表面积: 95.32 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: 3
• 质子供体: 2
• Log P: 0.74
• LOG S: -2.47
• 极化表面积: 95.32 Å^2
• 可自由旋转的化学键: 3