2-[1'-(3,6-dimethylpyrazin-2-yl)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-1-yl]acetamide

• ChemBase编号: 819168
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: C12(C(=O)N(c3c1cccc3)CC(=O)N)CN(c1nc(cnc1C)C)CC2
• Canonical SMILES: NC(=O)CN1c2ccccc2C2(C1=O)CCN(C2)c1nc(C)cnc1C
• InChI: InChI=1S/C19H21N5O2/c1-12-9-21-13(2)17(22-12)23-8-7-19(11-23)14-5-3-4-6-15(14)24(18(19)26)10-16(20)25/h3-6,9H,7-8,10-11H2,1-2H3,(H2,20,25)
• InChIKey: MXZJIXKTHKWPDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1'-(3,6-dimethylpyrazin-2-yl)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-1-yl]acetamide
• IUPAC传统名: 2-[1'-(3,6-dimethylpyrazin-2-yl)-2-oxospiro[indole-3,3'-pyrrolidine]-1-yl]acetamide
• 别名: 2-[1'-(3,6-dimethyl-2-pyrazinyl)-2-oxospiro[indole-3,3'-pyrrolidin]-1(2H)-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.28733
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.027004551
• LogD (pH = 7.4): -0.026434027
• Log P: -0.026426751
• 摩尔折射率: 97.1342 cm^3
• 极化性: 36.653072 Å^3
• 极化表面积: 92.42 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: 4
• 质子供体: 1
• Log P: 1.14
• LOG S: -2.74
• 极化表面积: 92.42 Å^2
• 可自由旋转的化学键: 3