2-{1'-[(2-methyl-1,3-oxazol-4-yl)methyl]-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-1-yl}acetamide

• ChemBase编号: 455684
• 分子式: C18H20N4O3
• 平均质量: 340.3764
• 单一同位素质量: 340.15354052
• SMILES: C12(C(=O)N(c3c1cccc3)CC(=O)N)CN(Cc1nc(oc1)C)CC2
• Canonical SMILES: NC(=O)CN1c2ccccc2C2(C1=O)CCN(C2)Cc1coc(n1)C
• InChI: InChI=1S/C18H20N4O3/c1-12-20-13(10-25-12)8-21-7-6-18(11-21)14-4-2-3-5-15(14)22(17(18)24)9-16(19)23/h2-5,10H,6-9,11H2,1H3,(H2,19,23)
• InChIKey: ALNPETHODMOBSP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.417436
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.871663
• LogD (pH = 7.4): -1.1161726
• Log P: -0.46849886
• 摩尔折射率: 90.6935 cm^3
• 极化性: 34.899345 Å^3
• 极化表面积: 92.67 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: -0.37
• LOG S: -2.68
• 极化表面积: 92.67 Å^2
• 可自由旋转的化学键: 4