1'-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-1-methyl-1,2-dihydrospiro[indole-3,3'-piperidine]-2-one

• ChemBase编号: 582731
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: C12(C(=O)N(c3c1cccc3)C)CN(Cc1nc(on1)COC)CCC2
• Canonical SMILES: COCc1onc(n1)CN1CCCC2(C1)c1ccccc1N(C2=O)C
• InChI: InChI=1S/C18H22N4O3/c1-21-14-7-4-3-6-13(14)18(17(21)23)8-5-9-22(12-18)10-15-19-16(11-24-2)25-20-15/h3-4,6-7H,5,8-12H2,1-2H3
• InChIKey: VATHXAYUBYZZPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-1-methyl-1,2-dihydrospiro[indole-3,3'-piperidine]-2-one
• IUPAC传统名: 1'-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-1-methylspiro[indole-3,3'-piperidine]-2-one
• 别名: 1'-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-1-methylspiro[indole-3,3'-piperidin]-2(1H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.25996733
• LogD (pH = 7.4): 1.4084871
• Log P: 1.4880196
• 摩尔折射率: 93.7807 cm^3
• 极化性: 35.425884 Å^3
• 极化表面积: 71.7 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: 6
• 质子供体: 0
• Log P: 1.81
• LOG S: -3.24
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 4