2-(1'-{1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-1-yl)acetamide

• ChemBase编号: 675947
• 分子式: C20H21N7O2
• 平均质量: 391.42644
• 单一同位素质量: 391.17567295
• SMILES: C12(C(=O)N(c3c1cccc3)CC(=O)N)CN(c1c3c(n(nc3C)C)ncn1)CC2
• Canonical SMILES: NC(=O)CN1c2ccccc2C2(C1=O)CCN(C2)c1ncnc2c1c(C)nn2C
• InChI: InChI=1S/C20H21N7O2/c1-12-16-17(25(2)24-12)22-11-23-18(16)26-8-7-20(10-26)13-5-3-4-6-14(13)27(19(20)29)9-15(21)28/h3-6,11H,7-10H2,1-2H3,(H2,21,28)
• InChIKey: FKQTYPXPGDOOOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1'-{1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-1-yl)acetamide
• IUPAC传统名: 2-(1'-{1,3-dimethylpyrazolo[3,4-d]pyrimidin-4-yl}-2-oxospiro[indole-3,3'-pyrrolidine]-1-yl)acetamide
• 别名: 2-[1'-(1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-2-oxospiro[indole-3,3'-pyrrolidin]-1(2H)-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.45381
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.60042393
• LogD (pH = 7.4): 0.1410619
• Log P: 0.16823757
• 摩尔折射率: 118.7045 cm^3
• 极化性: 40.30996 Å^3
• 极化表面积: 110.24 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: 0.12
• LOG S: -3.47
• 极化表面积: 110.24 Å^2
• 可自由旋转的化学键: 3