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

• ChemBase编号: 845754
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: C12(C(=O)N(c3c1cccc3)C)CN(Cc1nc(no1)CCOC)CCC2
• Canonical SMILES: COCCc1noc(n1)CN1CCCC2(C1)c1ccccc1N(C2=O)C
• InChI: InChI=1S/C19H24N4O3/c1-22-15-7-4-3-6-14(15)19(18(22)24)9-5-10-23(13-19)12-17-20-16(21-26-17)8-11-25-2/h3-4,6-7H,5,8-13H2,1-2H3
• InChIKey: WLSKLWDCLOTIOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-1-methyl-1,2-dihydrospiro[indole-3,3'-piperidine]-2-one
• IUPAC传统名: 1'-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-1-methylspiro[indole-3,3'-piperidine]-2-one
• 别名: 1'-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-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): -0.38480198
• LogD (pH = 7.4): 1.2837751
• Log P: 1.6788
• 摩尔折射率: 98.4801 cm^3
• 极化性: 37.1862 Å^3
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.98
• LOG S: -3.49
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 5